From schiffer@h1tw0036.hoechst.com Thu Mar 27 03:32:06 1997 Received: from backup.hoechst.com for schiffer@h1tw0036.hoechst.com by www.ccl.net (8.8.3/950822.1) id DAA20289; Thu, 27 Mar 1997 03:25:37 -0500 (EST) Received: by backup.hoechst.com (SMI-8.6/SMI-SVR4) id JAA06396; Thu, 27 Mar 1997 09:23:15 +0100 Received: from unknown(134.81.79.248) by backup via smap (V1.3) id sma006316; Thu Mar 27 09:09:40 1997 Received: from 134.81.76.36 by fra28.hiserv.de with SMTP (Microsoft Exchange Internet Mail Connector Version 4.0.994.63) id HBA8DC0D; Thu, 27 Mar 1997 09:15:31 +0100 Received: from h1tw0024 by h1tw0036 via SMTP (940816.SGI.8.6.9/940406.SGI.AUTO) id JAA21460; Thu, 27 Mar 1997 09:10:57 +0100 Message-ID: <333A2B91.167E@h1tw0036.hoechst.com> Date: Thu, 27 Mar 1997 09:10:57 +0100 From: "Dr. Heinz Schiffer" Organization: Hoechst Corporate Research & Technology X-Mailer: Mozilla 2.0 (X11; I; IRIX 5.3 IP22) MIME-Version: 1.0 To: Computational Chemistry List Subject: DFT vs. HF (Vib.Freq.) Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Tan Howe Siang wrote: > > Dear CCL > I wonder if anyone out there knows of any literature regarding the > the DFT and HF method and the comparison between the 2 methods for the > computing of the vibrational frequencies of simple molecules (especially > organic molecules like CCL4). > Thank you. There are 2 recently published papers about exactly that subject : Anthony P. Scott and Leo Radom Harmonic Vibrational Frequencies: An Evaluation of Hartree-Fock, Moller-Plesset, Quadratic Configuration Interaction, Density Functional Theory, and Semiempirical Scale Factors J. Phys. Chem. 100 (1996) 16502-16513 Ming Wah Wong Vibrational frequency prediction using density functional theory Chem. Phys. Lett. 256 (1996) 391-399 -- Dr. Heinz Schiffer Phone ++49-69-305-2330 Hoechst CR&T Fax ++49-69-305-81162 Scientific Computing, G864 Email schiffer@h1tw0036.hoechst.com 65926 Frankfurt am Main schiffer@msmwia.hoechst.com From joubert@ext.jussieu.fr Thu Mar 27 04:32:07 1997 Received: from shiva.jussieu.fr for joubert@ext.jussieu.fr by www.ccl.net (8.8.3/950822.1) id EAA20451; Thu, 27 Mar 1997 04:07:04 -0500 (EST) Received: from idf.ext.jussieu.fr (idf.ext.jussieu.fr [134.157.81.129]) by shiva.jussieu.fr (8.8.5/jtpda-5.2) with ESMTP id KAA26773 for ; Thu, 27 Mar 1997 10:06:31 +0100 (MET) Received: from [134.157.11.17] by idf.ext.jussieu.fr (8.8.5/jtpda-4.0) with SMTP; Thu, 27 Mar 1997 10:06:27 +0100 (MET) X-Sender: joubert@idf.ext.jussieu.fr Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Thu, 27 Mar 1997 10:15:00 +0200 To: chemistry@www.ccl.net From: joubert@ext.jussieu.fr (Laurent Joubert) Subject: Molnff 2.0 The new version of Molnff (2.0) is available at the following address : http://134.157.11.11/Pages/LECA/GP/Laurent/soft.html (two binary files (IBM and SGI) are available) Molnff is a small converter which allows to create SciAn "NFF" files from G94 or GAMESS output files (molecular structures). Features : 1 ) The program converts : - G94 output files (Single-Point energy or optimized geometry) to "NFF" files. - G94 "WFN" output files to "NFF" files. - G94 "Cube" files to "NFF" files. - GAMESS US output files (Single-Point energy or optimized geometry) to "NFF" files. 2 ) drawing : - Green wireframe - Stick - Ball and green wireframe - Ball and stick - Space fill ******************************************************** * Laurent JOUBERT (PhD student) * * * * Ecole Nationale Superieure de Chimie de Paris * * Laboratoire d'Electrochimie et de Chimie Analytique * * 11, rue Pierre et Marie Curie * * 75231 PARIS CEDEX 05- FRANCE * * * * Tel : 00-33-1-44-27-66-94 * * Fax : 00-33-1-44-27-67-50 * * * * E-Mail : joubert@ext.jussieu.fr * * http://www.enscp.jussieu.fr * ******************************************************** From Geoffrey@averell.umh.ac.be Thu Mar 27 08:32:08 1997 Received: from averell.umh.ac.be for Geoffrey@averell.umh.ac.be by www.ccl.net (8.8.3/950822.1) id IAA21464; Thu, 27 Mar 1997 08:00:33 -0500 (EST) From: Received: by averell.umh.ac.be (AIX 3.2/UCB 5.64/4.03) id AA19666; Thu, 27 Mar 1997 13:52:19 +0100 Message-Id: <9703271252.AA19666@averell.umh.ac.be> Subject: Summary of the coordinates of Ru(bpy)23+ To: chemistry@www.ccl.net (CCL Computational Chemistry List) Date: Thu, 27 Mar 1997 13:52:19 +0100 (NFT) X-Mailer: ELM [version 2.4 PL0] Content-Type: text Dear CCl'ers, I would like to thank everyone who have answered me. You will find below the summary of the answers that i received for the following question: > I'm looking for the X-ray coordinates of the complexe [Ru(bipy)3]2+ to > study its properties. I have a reference with a structural description > but i would like to describe the system with its whole symetry. > > Is there anyone who could help me? > Geoffrey ********************************************************************************** * Geoffrey * Service de Chimie des Materiaux Nouveaux * * Pourtois, PhD student - Assistant * Center for Research in * * e-mail : Geoffrey@averell.umh.ac.be * Molecular Electronics and Photonics * * tel : +32 65 37 3363 * University of Mons-Hainaut 7000 Mons * * fax : +32 65 37 3366 * Belgium * * +32 65 37 3054 * * * http://morris.umh.ac.be/ * * ********************************************************************************** Dr EWA SKRZYPCZAK-JAN wrote: Do the search in the Cambridge structural database (CSD), if this structure was ever solved you should get coordinates, bond length and angles, torsion angles, stereo diagram, etc. You can also find similar compounds and calculate a histogram of geometrical data to know the probability of the occurance of a certain value. CSD is not a public domain but most universities pay the license and keep it somewhere. Good luck, Ewa Dr Aikinori MURAKAMI wrote: Hi, You may get the structure from CCDC, Cambridge Crystal Data. I heard it is free for academic site. http://www.ccdc.cam.ac.uk It's has (almost) D3 symmetry. It may help you. Akinori Murakami RITE P.S. I am also interested in the oxidation power of [Ru(bipy)3]2+. I calculated the structure of [Ru(bipy)3]2+ by HF method Dr Pablo Vitoria Garc wrote: Dear Geoffrey, Below I send you the results of a search of the Cambridge Crystallographic Database for [Ru(bipy)3]2+. You may find some useful references there. I also send you an attached file with the crystal coordinates of the compounds mentioned below. The format is CCD .DAT. Best regards Pablo ---------+---------+---------+---------+---------+---------+---------+---------+ BPYRUF tris(2,2'-Bipyridyl)-ruthenium(ii) bis(hexafluorophosphate) C30 H24 N6 Ru1 2+,2(F6 P1 1-) D.P.Rillema,D.S.Jones,H.A.Levy J.Chem.Soc.,Chem.Comm., , 849,1979 ---------+---------+---------+---------+---------+---------+---------+---------+ BPYRUF01 tris(2,2'-Bipyridyl)-ruthenium bis(hexafluorophosphate) at 105 deg.K C30 H24 N6 Ru1 2+,2(F6 P1 1-) M.Biner,H.-B.Burgi,A.Ludi,C.Rohr J.Am.Chem.Soc., 114, 5197,1992 ---------+---------+---------+---------+---------+---------+---------+---------+ BPYRUF10 tris(2,2'-Bipyridine)-ruthenium(ii) bis(hexafluorophosphate) C30 H24 N6 Ru1 2+,2(F6 P1 1-) D.P.Rillema,D.S.Jones,C.Woods,H.A.Levy Inorg.Chem., 31, 2935,1992 ---------+---------+---------+---------+---------+---------+---------+---------+ HEGMIP tris(2,2'-Bipyridyl)-ruthenium(ii) diperchlorate C30 H24 N6 Ru1 2+,2(Cl1 O4 1-) J.M.Harrowfield,A.N.Sobolev Aust.J.Chem., 47, 763,1994 ---------+---------+---------+---------+---------+---------+---------+---------+ HEGMIP01 tris(2,2'-Bipyridyl)-ruthenium diperchlorate racemic form C30 H24 N6 Ru1 2+,2(Cl1 O4 1-) E.Krausz,H.Riesen,A.D.Rae Aust.J.Chem., 48, 929,1995 ---------+---------+---------+---------+---------+---------+---------+---------+ HIGZAY bis(tris(2,2'-Bipyridine)-ruthenium(ii)) hexacyano-cobalt(iii) chloride octahydr ate 2(C30 H24 N6 Ru1 2+),C6 Co1 N6 3-,Cl1 1-,8(H2 O1) H.Tamura,N.Ikeda,T.Iguro,T.Ohno,G.Matsubayashi Acta Cryst.,C (Cr.Str.Comm.), 52, 1394,1996 ---------+---------+---------+---------+---------+---------+---------+---------+ YUMJOF tris(2,2'-Bipyridyl)-ruthenium diperchlorate monohydrate resolved form C30 H24 N6 Ru1 2+,2(Cl1 O4 1-),H2 O1 E.Krausz,H.Riesen,A.D.Rae Aust.J.Chem., 48, 929,1995 ---------+---------+---------+---------+---------+---------+---------+---------+ ZEZMAS tris(2,2'-Bipyridyl)-ruthenium (o-phenylenebis(oxamato-N,O))-copper(ii) nonahydr ate C30 H24 N6 Ru1 2+,C10 H4 Cu1 N2 O6 2-,9(H2 O1) S.S.Turner,C.Michaut,O.Kahn,L.Ouahab,A.Lecas,E.Amouyal New J.Chem.(Nouv.J.Chim.), 19, 773,1995 -------------------------------------------------------------------------------- Pablo Vitoria Garcia Departamento de Quimica Inorganica, Facultad de Ciencias Universidad del Pais Vasco (UPV/EHU) Apartado 644, E-48080 Bilbao SPAIN e-mail: qibvigap@lgdx02.lg.ehu.es Phone: +34 4 4647700 Ext. 2450 -------------------------------------------------------------------------------- Content-Type: TEXT/PLAIN; charset=US-ASCII; name="rubipy.dat" Content-ID: Content-Description: .dat file #BPYRUF 53800409 32 9 0 0 0 6 6 14 54 0 84132100000000000000100079 10760 10760 16391 90 90 120333000 1 1 3 0 0 0 0 0165P-3c1 240 R=0.0440 211 0121 0112 0101 0201 0112 0021 0011 0112 0101 0011 0112 6021 0121 0112 6 211 0201 0112 6 C 68H 23F 64N 68P 105RU140 RU1 0 0 25000 P1 33333 66667 12953 F1 35200 55840 7401 F2 22394 54183 18373 N1 18925 10629 18604 C1 28389 24013 21255 C2 40792 32488 17038 C3 43818 27453 10050 C4 34631 13961 7551 C5 22349 5751 11839 H1 46123 40281 18560 H2 51502 32929 7510 H3 35539 10219 2944 H4 16308 -3239 10481 N1A -10629 8296 18604 N1B -8296 -18925 18604 N1I 10629 18925 31396 N1J 8296 -10629 31396 N1K -18925 -8296 31396 C1I 24013 28389 28745 C1A -24013 4376 21255 C5A -5751 16598 11839 C1B -4376 -28389 21255 C5B -16598 -22349 11839 C5I 5751 22349 38161 C1J 4376 -24013 28745 C5J 16598 -5751 38161 C1K -28389 -4376 28745 C5K -22349 -16598 38161 C2I 32488 40792 32962 C2A -32488 8304 17038 C4A -13961 20670 7551 H4A 3239 19547 10481 C2B -8304 -40792 17038 C4B -20670 -34631 7551 H4B -19547 -16308 10481 C4I 13961 34631 42449 H4I -3239 16308 39519 C2J 8304 -32488 32962 C4J 20670 -13961 42449 H4J 19547 3239 39519 C2K -40792 -8304 32962 C4K -34631 -20670 42449 H4K -16308 -19547 39519 C3I 27453 43818 39950 H1I 40281 46123 31440 C3A -27453 16365 10050 H1A -40281 5842 18560 H3A -10219 25320 2944 C3B -16365 -43818 10050 H1B -5842 -46123 18560 H3B -25320 -35539 2944 H3I 10219 35539 47056 C3J 16365 -27453 39950 H1J 5842 -40281 31440 H3J 25320 -10219 47056 C3K -43818 -16365 39950 H1K -46123 -5842 31440 H3K -35539 -25320 47056 H2I 32929 51502 42490 H2A -32929 18573 7510 H2B -18573 -51502 7510 H2J 18573 -32929 42490 H2K -51502 -18573 42490 F1A 44160 79360 7401 F1B 20640 64800 7401 F2A 45817 68211 18373 F2B 31789 77606 18373 5 3 0 2 620 6 7 8 5 7 8 910 1 1 1 1 1171515161617181819192021222223242425252627 272829293030313132343435373939404242434547505457 2 2 2 2 91021282326324735503745 40544357 #BPYRUF0153930223 82 9 0 0 0 6 6 77120 0245132200000000000000000092 18338 18338 16216 90 90 120333000 7 713 0 0 0 0181159P31c 640 R=0.0270 211 0121 0112 0101 0201 0112 0021 0011 0112 0121 0211 0112 6201 0101 0112 6 011 0021 0112 6 C 68H 23F 64N 68P 105RU140 RU1 0 0 23490 N1 -9890 -770 30120 N2 -10100 -9230 17160 C1 -17660 -6810 27740 C2 -24590 -8750 32570 C3 -23770 -4390 39830 C4 -15860 2150 41790 C5 -9090 3890 36880 C6 -17810 -11320 20090 C7 -25200 -17040 16240 C8 -24600 -20920 9130 C9 -16780 -18800 6040 C10 -9700 -13120 10240 RU2 33333 66667 24840 N3 23570 66430 31260 N4 23120 57920 18260 C11 15750 61210 28300 C12 8720 60010 32570 C13 9550 64160 39980 C14 17580 69940 42530 C15 24430 70890 38190 C16 15510 56620 20690 C17 8200 51890 16250 C18 8720 47880 9200 C19 16360 48810 6820 C20 23370 53720 11510 RU3 33300 66667 76670 N5 31540 56230 83060 N6 23750 57160 70050 C21 25510 48710 80110 C22 23580 41330 84150 C23 27860 41510 91280 C24 34270 49190 93980 C25 35870 56380 89860 C26 21530 49230 72340 C27 16000 42200 67880 C28 12690 43540 60710 C29 14700 51560 58340 C30 20230 58190 63150 P1 30970 32710 63420 F1 34540 41130 68623 F2 36190 29670 68740 F3 27330 24320 58040 F4 23090 28190 69540 F5 25580 35570 57850 F6 38650 37300 57120 P2 1950 35600 36590 F7 7080 32630 42520 F8 -3150 38390 30730 F9 9790 39890 30490 F10 -5980 31090 42750 F11 -1660 27010 31520 F12 5450 44080 41750 H1 -29920 -12910 30860 H2 -28090 -6050 43300 H3 -15050 5440 46570 H4 -4120 8380 38370 H5 -30510 -18330 18450 H6 -29580 -24860 6320 H7 -16220 -21320 1150 H8 -4330 -11920 8280 H9 3280 56290 30410 H10 4780 63160 43140 H11 18310 73140 47380 H12 29920 74770 40140 H13 3010 51400 17950 H14 3840 44590 5950 H15 16780 46010 2070 H16 29150 55330 11150 H17 19310 36080 82050 H18 26480 36480 94170 H19 37460 49440 98700 H20 40090 61650 91970 H21 14570 36700 69650 H22 8980 38870 57410 H23 12400 52540 53500 H24 21380 63720 61840 N1A 770 -9120 30120 N1B 9120 9890 30120 N2A 9230 -870 17160 N2B 870 10100 17160 C1A 6810 -10850 27740 C5A -3890 -12980 36880 C1B 10850 17660 27740 C5B 12980 9090 36880 C6A 11320 -6490 20090 C10A 13120 3420 10240 C6B 6490 17810 20090 C10B -3420 9700 10240 C2A 8750 -15840 32570 C4A -2150 -18010 41790 H4A -8380 -12500 38370 C2B 15840 24590 32570 C4B 18010 15860 41790 H4B 12500 4120 38370 C7A 17040 -8160 16240 C9A 18800 2020 6040 H8A 11920 7590 8280 C7B 8160 25200 16240 C9B -2020 16780 6040 H8B -7590 4330 8280 C3A 4390 -19380 39830 H1A 12910 -17010 30860 H3A -5440 -20490 46570 C3B 19380 23770 39830 H1B 17010 29920 30860 H3B 20490 15050 46570 C8A 20920 -3680 9130 H5A 18330 -12180 18450 H7A 21320 5100 1150 C8B 3680 24600 9130 H5B 12180 30510 18450 H7B -5100 16220 1150 H2A 6050 -22040 43300 H2B 22040 28090 43300 H6A 24860 -4720 6320 H6B 4720 29580 6320 N3A 33570 57140 31260 N3B 42860 76430 31260 N4A 42080 65200 18260 N4B 34800 76880 18260 C11A 38790 54540 28300 C15A 29110 53540 38190 C11B 45460 84250 28300 C15B 46460 75570 38190 C16A 43380 58890 20690 C20A 46280 69650 11510 C16B 41110 84490 20690 C20B 30350 76630 11510 C12A 39990 48710 32570 C14A 30060 47640 42530 H12A 25230 55150 40140 C12B 51290 91280 32570 C14B 52360 82420 42530 H12B 44850 70080 40140 C17A 48110 56310 16250 C19A 51190 67550 6820 H16A 44670 73820 11150 C17B 43690 91800 16250 C19B 32450 83640 6820 H16B 26180 70850 11150 C13A 35840 45390 39980 H9A 43710 46990 30410 H11A 26860 45170 47380 C13B 54610 90450 39980 H9B 53010 96720 30410 H11B 54830 81690 47380 C18A 52120 60840 9200 H13A 48600 51610 17950 H15A 53990 70770 2070 C18B 39160 91280 9200 H13B 48390 96990 17950 H15B 29230 83220 2070 H10A 36840 41620 43140 H10B 58380 95220 43140 H14A 55410 59250 5950 H14B 40750 96160 5950 N5A 43770 75310 83060 N5B 24690 68460 83060 N6A 42840 66590 70050 N6B 33410 76250 70050 C21A 51290 76800 80110 C25A 43620 79490 89860 C21B 23200 74490 80110 C25B 20510 64130 89860 C26A 50770 72300 72340 C30A 41810 62040 63150 C26B 27700 78470 72340 C30B 37960 79770 63150 C22A 58670 82250 84150 C24A 50810 85080 93980 H20A 38350 78440 91970 C22B 17750 76420 84150 C24B 14920 65730 93980 H20B 21560 59910 91970 C27A 57800 73800 67880 C29A 48440 63140 58340 H24A 36280 57660 61840 C27B 26200 84000 67880 C29B 36860 85300 58340 H24B 42340 78620 61840 C23A 58490 86350 91280 H17A 63920 83230 82050 H19A 50560 88020 98700 C23B 13650 72140 91280 H17B 16770 80690 82050 H19B 11980 62540 98700 C28A 56460 69150 60710 H21A 63300 77870 69650 H23A 47460 59860 53500 C28B 30850 87310 60710 H21B 22130 85430 69650 H23B 40140 87600 53500 H18A 63520 90000 94170 H18B 10000 73520 94170 H22A 61130 70110 57410 H22B 29890 91020 57410 2 4 1 5 6 7 8 2 3 9 10 11 3 15 17 14 18 19 20 21 15 16 22 23 24 16 28 30 27 31 32 33 34 28 29 35 36 37 29 41 0 40 40 40 40 40 48 0 47 47 47 47 47 5 6 7 8 10 11 12 13 18 19 20 21 23 24 25 26 31 32 33 34 36 37 38 39 1 1 1 1 78 78 79 79 80 80 81 81 82 83 83 84 85 85 86 87 87 88 89 89 90 90 91 93 93 94 96 96 97 99 99100102105108111 14 14 14 14118118119119120120121121122 123123124125125126127127128129129130130131133133134136136137139139140142145148 151 27 27 27 27158158159159160160161161162163163164165165166167167168169169170 170171173173174176176177179179180182185188191 4 9 12 13 17 22 25 26 30 35 38 39 82 86 84 88 91102 94105 97108100111122126124128131142134145137148140151162 166164168171182174185177188180191 #BPYRUF1053930429 32 9 0 0 0 6 6 14 54 0 84132100000010000000000092 10760 10760 16391 90 90 120333000 1 1 3 0 0 0 0174165P-3c1 240 R=0.0440 211 0121 0112 0101 0201 0112 0021 0011 0112 0101 0011 0112 6021 0121 0112 6 211 0201 0112 6 C 68H 23F 64N 68P 105RU140 RU1 0 0 25000 N1 18930 10630 18600 C1 28390 24010 21260 C2 40790 32490 17040 C3 43820 27450 10050 C4 34630 13960 7550 C5 22350 5750 11840 P1 33333 66667 12953 F1 35200 55840 7400 F2 22390 54180 18370 H1 46100 40300 18600 H2 51500 32900 7500 H3 35500 10230 2900 H4 16300 -3200 10500 N1A -10630 8300 18600 N1B -8300 -18930 18600 N1I 10630 18930 31400 N1J 8300 -10630 31400 N1K -18930 -8300 31400 C1I 24010 28390 28740 C1A -24010 4380 21260 C5A -5750 16600 11840 C1B -4380 -28390 21260 C5B -16600 -22350 11840 C5I 5750 22350 38160 C1J 4380 -24010 28740 C5J 16600 -5750 38160 C1K -28390 -4380 28740 C5K -22350 -16600 38160 C2I 32490 40790 32960 C2A -32490 8300 17040 C4A -13960 20670 7550 H4A 3200 19500 10500 C2B -8300 -40790 17040 C4B -20670 -34630 7550 H4B -19500 -16300 10500 C4I 13960 34630 42450 H4I -3200 16300 39500 C2J 8300 -32490 32960 C4J 20670 -13960 42450 H4J 19500 3200 39500 C2K -40790 -8300 32960 C4K -34630 -20670 42450 H4K -16300 -19500 39500 C3I 27450 43820 39950 H1I 40300 46100 31400 C3A -27450 16370 10050 H1A -40300 5800 18600 H3A -10230 25270 2900 C3B -16370 -43820 10050 H1B -5800 -46100 18600 H3B -25270 -35500 2900 H3I 10230 35500 47100 C3J 16370 -27450 39950 H1J 5800 -40300 31400 H3J 25270 -10230 47100 C3K -43820 -16370 39950 H1K -46100 -5800 31400 H3K -35500 -25270 47100 H2I 32900 51500 42500 H2A -32900 18600 7500 H2B -18600 -51500 7500 H2J 18600 -32900 42500 H2K -51500 -18600 42500 F1A 44160 79360 7400 F1B 20640 64800 7400 F2A 45820 68210 18370 F2B 31790 77610 18370 2 320 3 4 5 2 9 0 8 4 5 6 7 1 1 1 1 1171515161617181819192021222223242425252627 272829293030313132343435373939404242434547505457 8 8 8 8 6 721282326324735503745 40544357 #HEGMIP 23941122 30 9 0 0 0 4 6 36 30 0 82132100000010000000000094 17633 10761 15924 90 9077 90333020 4 2 4 0 2 0 0169 15C2/c 440 R=0.0340 211 0121 0112 0211 6121 6112 0011 0121 0110 6011 6121 6110 6 C 68H 23CL 99N 68O 68RU140 RU1 0 2087 25000 N1 4300 16870 31720 C1 2090 28280 29070 C2 3450 38820 33800 C3 7260 37680 41370 C4 9850 26310 43880 C5 8340 16130 38980 N2 5670 -11870 31310 C6 12200 -15820 27750 C7 16460 -25240 31290 C8 14070 -30790 38570 C9 7430 -26960 42130 C10 3400 -17580 38390 N3 9740 580 18070 C11 14290 -9170 20060 C12 20330 -12450 15060 C13 21900 -5610 7970 C14 17500 4550 6170 C15 11560 7520 11300 CL1 17406 50680 63689 O1 11700 41450 62910 O2 16330 57130 71010 O3 24680 45120 63790 O4 16710 58530 56800 H1 1800 45900 31900 H2 8000 44200 44700 H3 12100 25000 48600 H4 9800 8600 40500 H5 20400 -26900 29200 H6 17000 -37000 41500 H7 5800 -30200 46900 H8 -1200 -15300 40300 H9 23300 -19000 16600 H10 25700 -7800 4500 H11 18400 9500 1700 H12 8200 14200 10200 N1B -4300 16870 18280 N2B -5670 -11870 18690 N3B -9740 580 31930 C1B -2090 28280 20930 C5B -8340 16130 11020 C6B -12200 -15820 22250 C10B -3400 -17580 11610 C11B -14290 -9170 29940 C15B -11560 7520 38700 C2B -3450 38820 16200 C4B -9850 26310 6120 H4B -9800 8600 9500 C7B -16460 -25240 18710 C9B -7430 -26960 7870 H8B 1200 -15300 970 C12B -20330 -12450 34940 C14B -17500 4550 43830 H12B -8200 14200 39800 C3B -7260 37680 8630 H1B -1800 45900 18100 H3B -12100 25000 1400 C8B -14070 -30790 11430 H5B -20400 -26900 20800 H7B -5800 -30200 3100 C13B -21900 -5610 42030 H9B -23300 -19000 33400 H11B -18400 9500 48300 H2B -8000 44200 5300 H6B -17000 -37000 8500 H10B -25700 -7800 45500 2 340 3 4 5 2 1 8 91011 8 1 91516171421 0202020 4 5 6 71011121316171819 1 1 137 3738383939404141424343444545464647494950525253555861 6 7121314151819424447555058 5361 #HEGMIP0123960130 30 9 0 0 0 4 6 36 30 0 82132100000020000000000095 17625 10751 15918 90 9076 90333020 2 3 2 0 1 0 0169 15C2/c 440 R=0.0370 211 0121 0112 0011 0121 0110 6211 6121 6112 0011 6121 6110 6 C 68H 23CL 99N 68O 68RU140 RU1 50000 52070 25000 N1 55670 38110 31300 C1 53420 32360 38370 C2 57500 23060 42180 C3 64140 19170 38590 C4 66530 24780 31280 C5 62190 34190 27730 N2 59730 50640 18050 C6 61540 57490 11290 C7 67490 54630 6160 C8 71890 44370 7930 C9 70320 37480 15140 C10 64310 40850 20040 N3 54280 66840 31720 C11 58350 66130 38970 C12 59840 76280 43920 C13 57280 87800 41360 C14 53450 88810 33740 C15 52090 78340 29070 CL1 82590 49300 36310 O1 83710 42830 28990 O2 75330 54840 36220 O3 88360 58500 37070 O4 83280 41520 43230 H1 48540 35030 40960 H2 55670 19160 47490 H3 67200 12360 41230 H4 71350 22070 28580 H5 58410 65010 9940 H6 68620 59960 1180 H7 76110 41890 4140 H8 73550 30180 16710 H9 60350 57840 40790 H10 62750 75340 49320 H11 58170 95310 44940 H12 51700 97120 31670 N1A 44330 38110 18700 N2A 40270 50640 31950 N3A 45720 66840 18280 C15A 47910 78340 20930 C1A 46580 32360 11630 C5A 37810 34190 22270 C6A 38460 57490 38710 C10A 35690 40850 29960 C11A 41650 66130 11030 C14A 46550 88810 16260 C2A 42500 23060 7820 H1A 51460 35030 9040 C4A 33470 24780 18720 C7A 32510 54630 43840 H5A 41590 65010 40060 C9A 29680 37480 34860 C12A 40160 76280 6080 H9A 39650 57840 9210 C13A 42720 87800 8640 H12A 48300 97120 18330 C3A 35860 19170 11410 H2A 44330 19160 2510 H4A 28650 22070 21420 C8A 28110 44370 42070 H6A 31380 59960 48820 H8A 26450 30180 33290 H10A 37250 75340 680 H11A 41830 95310 5060 H3A 32800 12360 8770 H7A 23890 41890 45860 2 3 4 5 6 7 2 1 8 91011 7 1141516171421 0202020 3 4 5 6 910111215161718 1 1 119 3737383839404141424343444545464647474950505253555760 813121318193940424449575260 5355 #HIGZAY 23960716 62 9 20 56 0 4 7145 0 0177132200010020000000000096 22201 13667 22087 90 9043 90333020 5 3 4 0 2 0 0152 5C2 440 R=0.0350 CIF entry ta1068 Cl(1) and O(9) are disordered with an occupancy of 0.5 211 0121 0112 0011 0121 0110 0211 6121 6112 0011 6121 6110 0 C 68H 23CL 99CO133N 68O 68RU140 RU1 16489 18600 198 RU2 16525 13811 50735 CO1 50009 16039 25011 CL1 82898 15650 24000 O1 50000 24000 0 O2 0 58470 50000 O3 25820 29600 23200 O4 6480 28880 24800 O5 73310 -670 26350 O6 68190 47540 25580 O7 80270 38170 24650 O8 94000 1780 25620 O9 16940 17290 26890 N1 10260 26010 -5200 N2 15740 31890 4690 N3 23770 23440 -4700 N4 23610 13360 5440 N5 15580 5510 -4370 N6 10180 11520 5470 N7 10350 6950 45210 N8 15570 840 55130 N9 23740 8580 45800 N10 23640 18700 55980 N11 15890 26930 46190 N12 10130 21270 55920 N13 50020 14800 11290 N14 40970 -400 25470 N15 39070 29630 24200 N16 50030 18110 38790 N17 58590 33530 24290 N18 60370 1830 25790 C1 8200 22860 -10660 C2 4660 28830 -14410 C3 3250 37990 -12720 C4 5440 41340 -7140 C5 8940 35170 -3530 C6 11550 38430 2330 C7 10250 46910 5210 C8 12990 48820 10710 C9 16910 42800 13140 C10 18450 34210 9980 C11 23650 28370 -9970 C12 28950 30190 -13300 C13 34420 27690 -10980 C14 34580 23260 -5500 C15 29190 20890 -2420 C16 29010 15970 3430 C17 34300 13840 6750 C18 33710 8860 12240 C19 28290 6200 14100 C20 23100 8640 10770 C21 18340 3200 -9670 C22 16860 -5290 -12900 C23 12810 -11620 -10460 C24 10030 -9630 -4960 C25 11450 -930 -1930 C26 8840 2250 3620 C27 5530 -4060 7160 C28 3200 -430 12860 C29 4520 8770 14590 C30 7870 14550 10770 C31 8240 10290 39820 C32 5020 4400 35820 C33 3610 -4990 37600 C34 5500 -8450 43100 C35 8950 -2360 46880 C36 11650 -5500 52590 C37 10090 -14380 55450 C38 12650 -16800 60970 C39 16860 -10160 63430 C40 18030 -1650 60550 C41 23530 4130 40410 C42 28300 1520 37200 C43 33930 4760 39270 C44 34390 9660 44710 C45 29320 11390 47980 C46 29340 16760 53730 C47 34430 19160 56980 C48 34090 23490 62490 C49 28350 25520 64900 C50 23410 23290 61360 C51 18560 29190 40880 C52 17280 37370 37760 C53 12940 43960 39680 C54 10400 41690 45180 C55 11830 33260 48240 C56 8830 30340 54000 C57 4980 36520 57300 C58 3070 33630 62770 C59 4470 24200 64750 C60 7970 18170 61190 C61 50040 15060 16400 C62 44420 5590 25440 C63 43330 24610 24450 C64 50000 17090 33570 C65 55310 26980 24650 C66 56670 7420 25460 H1 9190 16450 -11980 H2 3240 26390 -18180 H3 840 42070 -15230 H4 4550 47780 -5810 H5 7500 51450 3480 H6 12000 54670 12800 H7 18690 44200 16960 H8 21450 29980 11600 H9 19900 30690 -11500 H10 28680 33190 -17180 H11 38020 29000 -13130 H12 38360 21730 -3680 H13 38140 15740 5300 H14 37170 7380 14620 H15 27910 2590 17750 H16 19240 6970 12270 H17 21340 7450 -11210 H18 18650 -6610 -16700 H19 11870 -17500 -12550 H20 7210 -14100 -3300 H21 4800 -10610 5910 H22 760 -4480 15330 H23 3180 11220 18370 H24 8600 21140 11950 H25 9000 16900 38730 H26 3820 6780 31950 H27 1300 -9070 34980 H28 4500 -14910 44340 H29 7270 -18670 53580 H30 11630 -22690 63010 H31 18870 -11670 67120 H32 20720 2830 62440 H33 19660 2720 38750 H34 27900 -2360 33660 H35 37430 3570 36930 H36 38200 11820 46160 H37 38280 17740 55330 H38 37650 25140 64690 H39 27910 28310 68810 H40 19560 25130 62820 H41 21470 24790 39290 H42 19410 38700 34130 H43 11810 49580 37400 H44 7570 46090 46900 H45 3750 42640 55680 H46 800 37930 65250 H47 3020 21920 68530 H48 8850 11720 62520 14 20 92 0 0 0 0 0 0 0 0 0 0 32 1 1 1 1 1 62 2 2 2 2 2 92 93 94 95 96 97 33 34 35 36 14 15 37 38 39 15 16 42 43 44 16 17 47 48 49 17 18 52 53 54 18 19 57 58 59 19 63 64 65 66 20 21 67 68 69 21 22 72 73 74 22 23 77 78 79 23 24 82 83 84 24 25 87 88 89 25 0 3 3 3 3 3 32 33 34 35 38 39 40 41 42 43 44 45 48 49 50 51 52 53 54 55 58 59 60 61 62 63 64 65 68 69 70 71 72 73 74 75 78 79 80 81 82 83 84 85 88 89 90 91 36 37 40 41 45 46 46 47 50 51 55 56 56 57 60 61 66 67 70 71 75 76 76 77 80 81 85 86 86 87 90 91 #YUMJOF 23960130 62 9 0156 0 4 6142 0 0174132200010020000000000095 22977 14269 21898 90 11483 90333020 6 3 6 0 2 0 0160 5C2 840 R=0.0520 The perchlorate anions are disordered; occupancy factors are 0.60 and 0 .40 for AA', 0.59 and 0.41 for BB', 0.50 and 0.50 for CC' and 0.60 and 0.40 for DD' 211 0121 0112 0011 0121 0110 0211 6121 6112 0011 6121 6110 0 C 68H 23CL 99N 68O 68RU140 RU1 35460 52540 57260 N1 31380 60630 62280 C1 24910 59850 59980 C2 21590 64960 62970 C3 24870 70800 68270 C4 31390 71520 70530 C5 34530 66390 67470 N2 25820 50720 51350 C6 21800 54240 53880 C7 15140 53100 50400 C8 12650 48410 44400 C9 16770 44890 41900 C10 23310 46130 45460 N3 35280 40160 61970 C11 36850 32490 59300 C12 36630 23510 61780 C13 34820 22400 66950 C14 33250 30190 69600 C15 33510 38960 67030 N4 38410 43510 51950 C16 38860 34400 53920 C17 40670 27440 50540 C18 42000 29790 45200 C19 41540 39000 43270 C20 39740 45700 46710 N5 44940 55830 63090 C21 47170 63510 61080 C22 53710 65760 64060 C23 57920 60200 69050 C24 55610 52470 71030 C25 49130 50440 67980 N6 36480 64680 52600 C26 42380 68710 55480 C27 43740 76860 52750 C28 39100 80820 47110 C29 33180 76680 44250 C30 31990 68640 47080 RU2 15900 48600 98940 N7 11580 41150 103990 C31 10050 32170 101840 C32 7970 25870 105410 C33 7460 28730 111130 C34 9020 37810 113250 C35 11050 43860 109610 N8 13450 36560 93350 C36 10690 29830 95640 C37 8650 21360 92150 C38 9430 19800 86380 C39 12230 26650 84130 C40 14190 34940 87680 N9 24940 43610 104820 C41 29560 45970 102760 C42 35930 43140 106450 C43 37540 37950 112190 C44 32830 35610 114200 C45 26590 38520 110450 N10 21110 54160 94000 C46 27340 51400 96520 C47 31250 53950 93310 C48 28800 59260 87580 C49 22500 61990 85090 C50 18770 59360 88380 N11 17080 61040 104420 C51 12230 67350 101770 C52 12340 75740 105140 C53 17380 77640 111170 C54 22240 71220 113790 C55 21980 63010 110340 N12 7510 55930 93130 C56 7030 64660 95340 C57 1760 70400 91660 C58 2960 67210 85780 C59 2420 58380 83600 C60 2840 52900 87350 CL1 24170 50820 27840 O1 18050 54470 24090 O2 27430 56540 33430 O3 27570 50510 23830 O4 23650 41770 30000 CL2 45070 49640 85980 O5 48580 52500 82410 O6 45830 56200 91000 O7 47290 40900 88920 O8 38580 48960 81570 CL3 17620 40630 71470 O9 15190 31510 70280 O10 18190 44000 65740 O11 23650 40620 76910 O12 13460 46410 72930 CL4 5150 70660 70040 O13 1410 64360 65040 O14 2490 79630 68440 O15 11380 70770 70440 O16 5310 67880 76230 O33 4140 53790 56940 O34 270 45030 71200 H1 16860 64350 61270 H2 22560 74450 70450 H3 33860 75710 74390 H4 39280 66980 69190 H5 12220 55680 52280 H6 7930 47520 41890 H7 15050 41430 37560 H8 26240 43520 43570 H9 37780 17930 59810 H10 34650 16060 68770 H11 31940 29550 73370 H12 32370 44580 69020 H13 40990 20790 52010 H14 43300 24890 42770 H15 42500 40840 39410 H16 39430 52380 45240 H17 55300 71410 62560 H18 62580 61750 71210 H19 58600 48350 74650 H20 47530 44780 69480 H21 48050 79780 54880 H22 40010 86610 45120 H23 29740 79450 40150 H24 27640 65710 44930 H25 6870 19310 103810 H26 5980 24310 113700 H27 8660 40020 117380 H28 12150 50450 111220 H29 6620 16470 93850 H30 7990 13810 83850 H31 12840 25660 79930 H32 16230 39860 85970 H33 39280 44890 104910 H34 42060 35890 114840 H35 33920 31840 118360 H36 23220 36760 112000 H37 35800 51900 95170 H38 31530 61110 85250 H39 20630 65860 80930 H40 14190 61420 86500 H41 8780 80320 103160 H42 17510 83590 113620 H43 25930 72480 118180 H44 25560 58390 112330 H45 1450 76780 93320 H48 3160 46480 85680 2 3 4 5 6 7 2 1 3 9 10 11 8 1 14 15 16 17 14 1 15 21 22 23 20 1 26 27 28 29 26 1 27 33 34 35 32 39 40 41 42 43 44 39 38 40 46 47 48 45 38 51 52 53 54 51 38 52 58 59 60 57 38 63 64 65 66 63 38 64 70 71 72 69 76 0 75 75 75 81 0 80 80 80 86 0 85 85 85 91 0 90 90 90 0 0 4 5 6 7 10 11 12 13 16 17 18 19 22 23 24 25 28 29 30 31 34 35 36 37 41 42 43 44 47 48 49 50 53 54 55 56 59 60 61 62 65 66 67 68 71 74 8 9 12 13 18 19 20 21 24 25 30 31 32 33 36 37 45 46 49 50 55 56 57 58 61 62 67 68 69 70 73 74 #ZEZMAS 23960614 39 9 56 0 0 2 6 93 0 0115132100000030000000100095 12365 13861 26678 90 10326 90333020 0 6 9 0 2 0 0155 14P21/c 440 R=0.0450 Author has supplied correct value for cell parameter a 211 0121 0112 0011 0121 6110 6 C 68H 23CU152N 68O 68RU140 RU1 54179 4053 67087 N1 66300 10630 64250 N2 47720 17610 65500 N3 61800 -9250 67920 N4 48130 -1930 59970 N5 41790 -910 70260 N6 59590 8530 74520 C1 75730 6390 63560 C2 83730 11230 61690 C3 82160 20850 60640 C4 72630 25460 61320 C5 64730 20090 63050 C6 54100 23980 63640 C7 50610 33440 62330 C8 40210 36400 62960 C9 33850 30030 64940 C10 37760 20770 66210 C11 69020 -12460 72180 C12 74690 -21010 72410 C13 72990 -26520 68090 C14 65420 -23610 63690 C15 60100 -14900 63830 C16 51870 -11020 59240 C17 48130 -16070 54640 C18 40670 -11760 50720 C19 36880 -2490 51380 C20 40710 2060 55990 C21 32730 -5980 67720 C22 24430 -8910 70110 C23 25480 -6640 75360 C24 34580 -1550 77850 C25 42600 1360 75250 C26 52470 6950 77690 C27 55000 10070 82640 C28 64700 14850 84570 C29 72160 16160 81540 C30 69150 13150 76510 CU1 10213 39335 56916 N7 16640 47900 52910 N8 4970 50790 59450 O1 30800 48290 48560 O2 28660 28230 48290 O3 17340 29270 53740 O4 4900 33040 62470 O5 -3070 36970 68890 O6 -3880 56030 65800 C31 24040 44070 50680 C32 23330 32960 50930 C33 230 49880 63460 C34 620 39180 65070 C35 14240 57880 53600 C36 17850 65630 51120 C37 14590 74850 52280 C38 7680 76350 55580 C39 4410 68640 58120 C40 7550 59330 57180 O7 93970 23870 76280 O8 99940 4340 73320 O9 27210 810 88130 O10 17710 12190 43240 O11 4050 11590 33360 O12 12310 14820 67260 O13 50840 9410 95480 O14 14110 10290 56530 O15 7400 -700 48490 H1 76720 -410 64330 H2 90500 8150 61190 H3 87680 24370 59300 H4 71430 32340 60540 H5 55360 38000 60920 H6 37510 42780 61900 H7 26760 32040 65640 H8 33160 16160 67650 H9 70260 -8410 75340 H10 79680 -23040 75580 H11 76860 -32600 67950 H12 64070 -27360 60510 H13 50740 -22860 54290 H14 38210 -14920 47440 H15 31510 460 48670 H16 38120 8560 56420 H17 32110 -7330 64020 H18 17950 -12980 68170 H19 20010 -8380 77200 H20 35580 70 81490 H21 49800 8600 84810 H22 66220 17420 88040 H23 79430 19350 82790 H24 74260 14180 74230 H25 22430 64670 48570 H26 17390 80360 50680 H27 5360 82930 56300 H28 -300 69540 60600 2 8 1 1 1 1 1 9101112 2 3131415 3 4181920 4 5232425 5 6282930 6 7333435 7394738 47483838504948434044395152535440 0 0 0 0 0 0 0 0 0 8 910111415161718192021242526 2728293031343536375253545512131617212222232627313232333637495051565556 Dr Jie Yuan wrote: If you have access to CSD (Cambridge Structural Database), it will be easy. A quick search of the core [Ru-(N-C)6] will generate half a dozen structures with Ru-tris(bipy) cation. The differences are on the counter ions. CSD is free for academic users. Here is the bibliography info for some of them that I have seen. Coordinate data are available in CSD format. Email me if you like them. Cheers! Jie -- Jie Yuan, PhD - U. of Cincinnati - Dept. of Pharmacology & C.B. -- == POBox 670575, Cin., OH 45267-0575 = 513-558-2352 = x-1169 (fax) == == www.uc.edu/~yuanj = Jie.Yuan@UC.edu = using Pine (Irix5.3) == == PGP key: finger -l yuanj@ucunix.san.uc.edu == COMM +----------------------------------------------------------------------+ COMM | These are comments in the QUEST initialisation file. This file can | COMM | contain QUEST commands, such as terminal type, that are always read. | COMM | For more information enter "HELP INITIALISATION FILES" within QUEST. | COMM +----------------------------------------------------------------------+ COMM | For more information on... | COMM | the Brookhaven Protein Data Bank, type "HELP BROOKHAVEN" | COMM | the QUEST/RASMOL link, type "HELP RASMOL" | COMM | the database of CSDS citations, type "HELP DBUSE" | COMM | starting the graphical interface, type "HELP GRAPHICS" | COMM | the distributed release notes, type "HELP RELEASE NOTES" | COMM | the PreQuest data input program, type "HELP PREQUEST" | COMM | the CIF/MIF output file, type "HELP SAVE" | COMM +----------------------------------------------------------------------+ COMM | Visit the CCDC web site at: http://www.ccdc.cam.ac.uk/ | COMM +----------------------------------------------------------------------+ COMM Set better PRINT style: PRINT 10 COMM +----------------------------------------------------------------------+ T1 *CONN NFRAG 1 AT1 Ru 6 :XY 483 455 AT2 N 2 :XY 425 675 AT3 N 2 :XY 668 616 AT4 N 2 :XY 698 376 AT5 N 2 :XY 473 283 AT6 N 2 :XY 329 390 AT7 N 2 :XY 263 586 AT8 C 1 :XY 379 789 AT9 C 1 :XY 728 716 AT10 C 1 :XY 820 360 NFRAG 1 AT1 Ru 6 :XY 483 455 AT2 N 2 :XY 425 675 AT3 N 2 :XY 668 616 AT4 N 2 :XY 698 376 AT5 N 2 :XY 473 283 AT6 N 2 :XY 329 390 AT7 N 2 :XY 263 586 AT8 C 1 :XY 379 789 AT9 C 1 :XY 728 716 AT10 C 1 :XY 820 360 AT11 C 1 :XY 483 211 AT12 C 1 :XY 256 320 AT13 C 1 :XY 180 577 AT11 C 1 :XY 483 211 AT12 C 1 :XY 256 320 AT13 C 1 :XY 180 577 BO 1 2 1 BO 1 2 1 BO 7 13 99 BO 1 7 99 BO 1 6 99 BO 6 12 99 BO 5 11 99 BO 1 5 99 BO 1 4 99 BO 7 13 99 BO 1 7 99 BO 1 6 99 BO 6 12 99 BO 5 11 99 BO 1 5 99 BO 1 4 99 BO 4 10 99 BO 4 10 99 BO 1 3 99 BO 1 3 99 BO 3 9 99 BO 3 9 99 BO 2 8 99 BO 2 8 99 END SAVE 0 FDAT QUES T1 ---------+---------+---------+---------+---------+---------+---------+---------+ BPYRUF tris(2,2'-Bipyridyl)-ruthenium(ii) bis(hexafluorophosphate) C30 H24 N6 Ru1 2+,2(F6 P1 1-) END D.P.Rillema,D.S.Jones,H.A.Levy SAVE 0 FDAT J.Chem.Soc.,Chem.Comm., , 849,1979 QUES T1 ---------+---------+---------+---------+---------+---------+---------+---------+ BPYRUF tris(2,2'-Bipyridyl)-ruthenium(ii) bis(hexafluorophosphate) C30 H24 N6 Ru1 2+,2(F6 P1 1-) D.P.Rillema,D.S.Jones,H.A.Levy J.Chem.Soc.,Chem.Comm., , 849,1979 ---------+---------+---------+---------+---------+---------+---------+---------+ ---------+---------+---------+---------+---------+---------+---------+---------+ BPYRUF01 tris(2,2'-Bipyridyl)-ruthenium bis(hexafluorophosphate) at 105 deg.K C30 H24 N6 Ru1 2+,2(F6 P1 1-) M.Biner,H.-B.Burgi,A.Ludi,C.Rohr J.Am.Chem.Soc., 114, 5197,1992 ---------+---------+---------+---------+---------+---------+---------+---------+ BPYRUF10 tris(2,2'-Bipyridine)-ruthenium(ii) bis(hexafluorophosphate) C30 H24 N6 Ru1 2+,2(F6 P1 1-) D.P.Rillema,D.S.Jones,C.Woods,H.A.Levy BPYRUF01 tris(2,2'-Bipyridyl)-ruthenium bis(hexafluorophosphate) at 105 deg.K C30 H24 N6 Ru1 2+,2(F6 P1 1-) M.Biner,H.-B.Burgi,A.Ludi,C.Rohr J.Am.Chem.Soc., 114, 5197,1992 ---------+---------+---------+---------+---------+---------+---------+---------+ BPYRUF10 tris(2,2'-Bipyridine)-ruthenium(ii) bis(hexafluorophosphate) Inorg.Chem., 31, 2935,1992 ---------+---------+---------+---------+---------+---------+---------+---------+ HEGMIP tris(2,2'-Bipyridyl)-ruthenium(ii) diperchlorate C30 H24 N6 Ru1 2+,2(Cl1 O4 1-) J.M.Harrowfield,A.N.Sobolev Aust.J.Chem., 47, 763,1994 ---------+---------+---------+---------+---------+---------+---------+---------+ C30 H24 N6 Ru1 2+,2(F6 P1 1-) D.P.Rillema,D.S.Jones,C.Woods,H.A.Levy Inorg.Chem., 31, 2935,1992 ---------+---------+---------+---------+---------+---------+---------+---------+ HEGMIP tris(2,2'-Bipyridyl)-ruthenium(ii) diperchlorate C30 H24 N6 Ru1 2+,2(Cl1 O4 1-) J.M.Harrowfield,A.N.Sobolev HEGMIP01 Aust.J.Chem., 47, 763,1994 tris(2,2'-Bipyridyl)-ruthenium diperchlorate ---------+---------+---------+---------+---------+---------+---------+---------+ racemic form. C30 H24 N6 Ru1 2+,2(Cl1 O4 1-) E.Krausz,H.Riesen,A.D.Rae HEGMIP01 Aust.J.Chem., 48, 929,1995 tris(2,2'-Bipyridyl)-ruthenium diperchlorate ---------+---------+---------+---------+---------+---------+---------+---------+ racemic form. HIGZAY C30 H24 N6 Ru1 2+,2(Cl1 O4 1-) bis(tris(2,2'-Bipyridine)-ruthenium(ii)) hexacyano-cobalt(iii) chloride octahydr E.Krausz,H.Riesen,A.D.Rae Aust.J.Chem., 48, 929,1995 ---------+---------+---------+---------+---------+---------+---------+---------+ HIGZAY bis(tris(2,2'-Bipyridine)-ruthenium(ii)) hexacyano-cobalt(iii) chloride octahydr ate 2(C30 H24 N6 Ru1 2+),C6 Co1 N6 3-,Cl1 1-,8(H2 O1) H.Tamura,N.Ikeda,T.Iguro,T.Ohno,G.Matsubayashi Acta Cryst.,C (Cr.Str.Comm.), 52, 1394,1996 ate ---------+---------+---------+---------+---------+---------+---------+---------+ 2(C30 H24 N6 Ru1 2+),C6 Co1 N6 3-,Cl1 1-,8(H2 O1) KUFDOE H.Tamura,N.Ikeda,T.Iguro,T.Ohno,G.Matsubayashi tris(2,2'-Bipyridyl)-ruthenium tris(hexafluorophosphate) Acta Cryst.,C (Cr.Str.Comm.), 52, 1394,1996 at 105 deg.K ---------+---------+---------+---------+---------+---------+---------+---------+ C30 H24 N6 Ru1 3+,3(F6 P1 1-) KUFDOE M.Biner,H.-B.Burgi,A.Ludi,C.Rohr tris(2,2'-Bipyridyl)-ruthenium tris(hexafluorophosphate) J.Am.Chem.Soc., 114, 5197,1992 ---------+---------+---------+---------+---------+---------+---------+---------+ at 105 deg.K VUKTOK bis(2,2'-Bipyrimidine)-ruthenium(ii) bis(hexafluorophosphate) acetonitrile solva te at 143 deg.K C24 H18 N12 Ru1 2+,2(F6 P1 1-),C2 H3 N1 D.P.Rillema,D.S.Jones,C.Woods,H.A.Levy Inorg.Chem., 31, 2935,1992 ---------+---------+---------+---------+---------+---------+---------+---------+ YUMJOF tris(2,2'-Bipyridyl)-ruthenium diperchlorate monohydrate resolved form C30 H24 N6 Ru1 2+,2(Cl1 O4 1-),H2 O1 E.Krausz,H.Riesen,A.D.Rae Aust.J.Chem., 48, 929,1995 Dr Jerry Perlstein wrote: Geoffrey-I have attached a list of the x-ray structures for [Ru(bipy)3]2+ taken from the Cambridge Structural Database. You can look up the coordnates in the original references. From yun.tang@csb.ki.se Thu Mar 27 09:32:09 1997 Received: from e45.it.ki.se for yun.tang@csb.ki.se by www.ccl.net (8.8.3/950822.1) id JAA21807; Thu, 27 Mar 1997 09:07:52 -0500 (EST) Received: from thon.csb.ki.se (thon.csb.ki.se [130.237.204.199]) by e45.it.ki.se (8.7.5/8.7.3) with SMTP id PAA17620 for ; Thu, 27 Mar 1997 15:04:52 +0100 (MET) Received: from pike.csb.ki.se by thon.csb.ki.se (4.1/SMI-4.1) id AA10117; Thu, 27 Mar 97 15:08:32 +0100 Received: from sill.csb.ki.se by pike.csb.ki.se; (5.65/1.1.8.2/03May94-0316PM) id AA10509; Thu, 27 Mar 1997 15:08:22 +0100 Message-Id: <333A7F4C.3D58@csb.ki.se> Date: Thu, 27 Mar 1997 15:08:12 +0100 From: Yun Tang Reply-To: yun.tang@csb.ki.se Organization: Karolinska Institute X-Mailer: Mozilla 3.01 (Win95; I) Mime-Version: 1.0 To: chemistry@www.ccl.net Subject: How to prevent protein moving during dynamics? Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi, everyone I tried to perform protein dynamics with deformable stochastic boundary using CHARMM program. But during the dynamics process, the protein gradually moved to the water sphere boundary and finally touched the boundary. That meant I had to do it once more. Does anyone also meet this problem and how do you deal properly with it? I mean how to prevent the protein moving during dynamics! Any suggestions are appreciated! Thanks in advance and happy holiday to everyone! Yun Tang From jtgolab@amoco.com Thu Mar 27 09:53:07 1997 Received: from interlock.amoco.com for jtgolab@amoco.com by www.ccl.net (8.8.3/950822.1) id JAA21825; Thu, 27 Mar 1997 09:10:53 -0500 (EST) Received: by interlock.amoco.com id AA16230 (InterLock SMTP Gateway 3.0 for CHEMISTRY@www.ccl.net); Thu, 27 Mar 1997 08:10:52 -0600 Message-Id: <199703271410.AA16230@interlock.amoco.com> Received: by interlock.amoco.com (Protected-side Proxy Mail Agent-3); Thu, 27 Mar 1997 08:10:52 -0600 Received: by interlock.amoco.com (Protected-side Proxy Mail Agent-2); Thu, 27 Mar 1997 08:10:52 -0600 Received: by interlock.amoco.com (Protected-side Proxy Mail Agent-1); Thu, 27 Mar 1997 08:10:52 -0600 From: jtgolab@amoco.com (Joe Golab) Date: Thu, 27 Mar 1997 08:10:01 -0600 X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: CHEMISTRY@www.ccl.net Subject: IRIX 6.2+ and MSC's XMOL Cc: jtgolab@amoco.com Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Dear CCL: Recently, we upgraded our Silicon Graphics equipment to IRIX 6.2. After that, Xmol stopped working (% xmol - Exec format error) because Xmol uses the COFF binary format. According to Xmol's creators (Minnesota's SC), "There are not plans to produce a new XMol distribution". We have been looking for an alternative to Xmol. So far, we haven't had much luck to duplicate Xmol's "Extras/Animate" feature. We have found that feature very useful when looking at optimization runs, IRC runs, etc. The animation button basically reads and displays a series of geometries from an Xmol input file. Can anyone suggest an alternative software product for UNIX machines? We have tried Rasmol and have not had any luck getting it to do animation using a series of separate geometries. (Which should not be taken as a slam to Rasmol which we have found useful for Web presentations.) If any replies are received, I'll post the summary. Thank you. -- :Joe jtgolab@amoco.com (630) 961-7878 +--------------------------------+ | Nothing witty or amusing here. | +--------------------------------+ From antonio@linus.qui.ub.es Thu Mar 27 10:03:25 1997 Received: from linus.qui.ub.es for antonio@linus.qui.ub.es by www.ccl.net (8.8.3/950822.1) id IAA21576; Thu, 27 Mar 1997 08:37:55 -0500 (EST) Received: by linus.qui.ub.es (950413.SGI.8.6.12/930416.SGI) for chemistry@www.ccl.net. id OAA00796; Thu, 27 Mar 1997 14:36:10 -0800 From: antonio@linus.qui.ub.es (Antonio Buljan) Message-Id: <199703272236.OAA00796@linus.qui.ub.es> Subject: analytical gradient To: chemistry@www.ccl.net Date: Thu, 27 Mar 1997 14:36:10 -0800 (PST) X-Mailer: ELM [version 2.4 PL22] Content-Type: text Hello! I'm interested in the applicability of semiempirical quantum methods in the study of solids. First of all, I'd like to minimize energy, so I'm looking for the formula of the analytical gradient of extended-Huckel-energy for solids. That's to say, the analytical derivatives of this energy. In 1981 Beran et al. developed a expresion for this derivative for the molecular and a non-geometry-dependent Wolfsberg-Helmholtz parameter K. Does anybody know which is or where can I find the expression for the derivative of the energy in a band- calculation of solids with the distance-dependent K used in the ASED method? Antonio Buljan -- *********************************************************************** ANTONIO BULJAN HERNANDEZ Despatx 422 Departament de Quimica Fisica Facultat de Quimica Universitat de Barcelona Marti i Franques, 1 08028 Barcelona, CATALUNYA (Espanya) telefono-1: 34-3-402 90 21 telefono-2: 34-3-402 12 70 fax : 34-3-402 12 31 e-mail: antonio@linus.qui.ub.es web-site: http://linus.qui.ub.es/~antonio ********************************************************************** From dsmith@CTCnet.Net Thu Mar 27 10:32:25 1997 Received: from home.CTCnet.Net for dsmith@CTCnet.Net by www.ccl.net (8.8.3/950822.1) id JAA21959; Thu, 27 Mar 1997 09:35:45 -0500 (EST) Received: from fock by home.CTCnet.Net (SMI-8.6/SMI-SVR4) id JAA14532; Thu, 27 Mar 1997 09:30:48 -0500 Date: Thu, 27 Mar 1997 09:30:48 -0500 Message-Id: <199703271430.JAA14532@home.CTCnet.Net> X-Sender: dsmith@pop.dasgroup.com X-Mailer: Windows Eudora Version 1.4.4 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" X-Priority: 2 (High) To: CHEMISTRY@www.ccl.net, Tan Howe Siang From: dsmith@CTCnet.Net (Douglas A. Smith Ph.D.) Subject: Re: CCL:DFT vs. HF (Vib. Freq.) We recently finished a study that has been accepted for publication in Chem. Phys. Lett. entitled "Computational Density Functional Theory Vibrational Spectra of Cubane." In this, we compare the performance of various DFT functionals for predicting cubane vibrational harmonic frequencies and compare these to HF, LMP2, and experimental values. Both uniform and non-uniform scaling factors are developed. Anyone wishing a preprint (if you don't want to wait for the publication to appear) should please just email me and I will get one out through the mail. Doug Smith >Dear CCL > I wonder if anyone out there knows of any literature regarding the >the DFT and HF method and the comparison between the 2 methods for the >computing of the vibrational frequencies of simple molecules (especially >organic molecules like CCL4). > Thank you. > > > >-------This is added Automatically by the Software-------- >-- Original Sender Envelope Address: tanhs@sps.nus.sg >-- Original Sender From: Address: tanhs@sps.nus.sg >CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator >MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 >Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html > > > -- Dr. Douglas A. Smith, President and CEO | voice: (814) 255-7859 The DASGroup, Inc. | fax: (814) 255-3517 1732 Lyter Drive, 2nd Floor | email: dsmith@dasgroup.com Johnstown, PA 15905 | WWW: http://www.dasgroup.com Contract R&D specialists in modeling, simulation, synthesis and risk assessment for chemistry, materials science, and biotechnology. From rherrman@nucleus.org.chemie.tu-muenchen.de Thu Mar 27 11:32:20 1997 Received: from sunsrv5.lrz-muenchen.de for rherrman@nucleus.org.chemie.tu-muenchen.de by www.ccl.net (8.8.3/950822.1) id KAA22595; Thu, 27 Mar 1997 10:41:17 -0500 (EST) Received: from nucleus.org.chemie.tu-muenchen.de by sunsrv5.lrz-muenchen.de; Thu, 27 Mar 97 16:41:14 +0100 Received: from NUCLEUS/TEMPQ by nucleus.org.chemie.tu-muenchen.de (Mercury 1.1); Thu, 27 Mar 97 16:41:31 GMT From: "Dr. Rudolf Herrmann" Organization: OCI TU-Munich Germany To: CHEMISTRY@www.ccl.net Date: Thu, 27 Mar 1997 16:41:15 GMT MIME-Version: 1.0 Content-type: text/plain; charset=ISO-8859-1 Content-transfer-encoding: Quoted-printable Subject: CCL:Summary:Experiences with Q-Chem? Return-receipt-to: "Dr. Rudolf Herrmann" Priority: normal X-mailer: Pegasus Mail for Windows (v2.42a) Message-Id: <333a951a1b51002@sunsrv5.lrz-muenchen.de> Dear CCLers, about one week ago, I asked: > > I have seen the web page of Q-Chem which is a massive parallel > quantum chemistry package. I=B4m thinking about the possibility to > convince our centre of calculations to buy it, but there is not much > information available, the web page doesn=B4nt even tell the price... So > before I start to do something, I would like to know if someone has > already gained experience with that program, in particular if it can > treat somewhat more problematic molecules like ferrocene, and if the > results are the same as those with Gaussian or Gamess. I will > summarize to the list. Thank you very much in advance. > Well, I have received only two types of answers: 1) What web page? Please give me the URL. 2) When you get answers, please tell me, I am also very interested. Sorry, it seems that the company is so new on the market that only the vendors themselves have used their programme up to now. I hope for future reports. (By the way, the web page is http://www.q-chem.com/ ) Have a nice Easter, R.Herrmann. Dr. Rudolf Herrmann Institut f=FCr Organische Chemie und Biochemie der Technischen Universit=E4t M=FCnchen Lichtenbergstr. 4 D-85747 Garching Tel. + 49 - 89 - 28913325 Fax + 49 - 89 - 28912727 From dalke@ks.uiuc.edu Thu Mar 27 13:32:12 1997 Received: from london.ks.uiuc.edu for dalke@ks.uiuc.edu by www.ccl.net (8.8.3/950822.1) id NAA23397; Thu, 27 Mar 1997 13:01:11 -0500 (EST) Received: from juneau.ks.uiuc.edu by london.ks.uiuc.edu with ESMTP (1.37.109.20/16.2 [TBG Mods]) id AA183695672; Thu, 27 Mar 1997 12:01:12 -0600 Received: by juneau.ks.uiuc.edu (940816.SGI.8.6.9) id MAA04921; Thu, 27 Mar 1997 12:01:14 -0600 From: "Andrew Dalke" Message-Id: <9703271201.ZM4919@juneau.ks.uiuc.edu> Date: Thu, 27 Mar 1997 12:01:14 -0600 In-Reply-To: jtgolab@amoco.com (Joe Golab) "CCL:IRIX 6.2+ and MSC's XMOL" (Mar 27, 8:10am) References: <199703271410.AA16230@interlock.amoco.com> X-Mailer: Z-Mail (3.2.2 10apr95 MediaMail) To: CHEMISTRY@www.ccl.net Subject: Re: CCL:IRIX 6.2+ and MSC's XMOL Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Hello, jtgolab@amoco.com asked: > Can anyone suggest an alternative software product [to xmol] > for UNIX machines? This seems to be a common question lately as more and more people upgrade to 6.x . You might want to look at our visualization program, VMD, at http://www.ks.uiuc.edu/Research/vmd/ . It was developed for, amoung other things, the visualization of MD trajectories. I doesn't read XYZ files directly, but if you have Babel installed (http://mercury.aichem.arizona.edu/babel.html) it VMD will call it and to the conversion to a set of PDB files automatically, then read them in. To the user, you wouldn't even notice the exchange. Andrew dalke@ks.uiuc.edu From jlye@tx.ncsu.edu Thu Mar 27 14:32:13 1997 Received: from sparc24.tx.ncsu.edu for jlye@tx.ncsu.edu by www.ccl.net (8.8.3/950822.1) id OAA23846; Thu, 27 Mar 1997 14:28:31 -0500 (EST) Received: (from jlye@localhost) by sparc24.tx.ncsu.edu (8.8.4/TC02Jan97) id OAA00880 for chemistry@www.ccl.net; Thu, 27 Mar 1997 14:28:31 -0500 (EST) From: "Jason Lye" Message-Id: <9703271428.ZM878@unity.ncsu.edu> Date: Thu, 27 Mar 1997 14:28:29 -0500 X-Mailer: Z-Mail (3.2.1 10oct95) To: chemistry@www.ccl.net Subject: RE:ZINDO Energy Units Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Dear All, I forgot to mention that there is a very useful website that can interactivly convert between units. Here is the address. Many thanks to Francois Bayard for pointing this out to me... http://www.chemie.fu-berlin.de/chemistry/general/units.html It gives: Units Result hartree = 1.041308e-21 kcal (Zindo gives kcal/mol., whereas this is kcal per molecule) Jason -- _______________________________________________________________________________ Jason Lye, | Dye Synthesis Research Group, | College Of Textiles, Box 8301, | "Lifes' cheap, but North Carolina State University, | the accessories will kill you!" Raleigh, N.C. 27695 - 8301 | | Ph: (919) 515-6615 | jlye@tx.ncsu.edu | _______________________________________________________________________________ From takasima@indy.mol.taisho.co.jp Thu Mar 27 19:32:12 1997 Received: from mail0.iij.ad.jp for takasima@indy.mol.taisho.co.jp by www.ccl.net (8.8.3/950822.1) id SAA25220; Thu, 27 Mar 1997 18:36:50 -0500 (EST) Received: from uucp1.iij.ad.jp (uucp1.iij.ad.jp [202.232.2.201]) by mail0.iij.ad.jp (8.8.5+2.7Wbeta5/3.5Wpl4-MAIL) with SMTP id IAA13440 for ; Fri, 28 Mar 1997 08:36:50 +0900 (JST) Received: (from uucp@localhost) by uucp1.iij.ad.jp (8.6.12+2.4W/3.3W9-UUCP) with UUCP id IAA20709 for chemistry@www.ccl.net; Fri, 28 Mar 1997 08:36:50 +0900 Received: from sun02.mol.taisho.co.jp (sun02.taisho.co.jp [202.22.77.1]) by taisho.taisho.co.jp (8.6.12+2.4W/3.4W2) with SMTP id IAA04847 for ; Fri, 28 Mar 1997 08:38:32 +0900 Received: from indy.mol.taisho.co.jp by sun02.mol.taisho.co.jp (4.1/6.4J.6-taisho) id AA04832; Fri, 28 Mar 97 08:40:00 JST Received: by indy.mol.taisho.co.jp (940816.SGI.8.6.9/940406.SGI) id IAA15320; Fri, 28 Mar 1997 08:31:52 +0900 Date: Fri, 28 Mar 1997 08:31:52 +0900 From: takasima@indy.mol.taisho.co.jp (Hajime Takashima) Message-Id: <199703272331.IAA15320@indy.mol.taisho.co.jp> To: chemistry@www.ccl.net Subject: Summary: large scale SCF calculation Dear CCLers, Here is the summary of the answers to my question. Thanks to all who responded. my original question------------------------------ > I am looking for a SCF calculation with more than 1000 > basis functions. Does anyone know references? 1------------------------------------------------- From: Pascal HEBANT Look at the works of Scuseria et al. They have performed large (very larg= e) DFT calculations Pascal *************************************************************************= **** Pascal HEBANT Laboratoire d'Electrochimie et de Chimie Analytique Ecole Nationale Superieure de Chimie de Paris 11 rue Pierre et Marie Curie 75005 Paris FRANC= E tel:+33 - 01 44 27 66 94 fax: +33 - 01 44 27 = 67 50 http://alcyone.enscp.jussieu.fr/Pages/LECA/GP/Pascal.html *************************************************************************= ****=0D=0D=FC 2------------------------------------------------- From: Lipkowitz Jerzy Cioslowski published a review on ab initio calculations of large molecules in Reviews in Computational Chemistry, Volume 4, 1993, VCH Publishers. It has references you could use. Kenny 3------------------------------------------------- From: satyam At what level of theory ? Semiempirical or ab initio.. For Semiempirical see these papers Priyadarshy et.al J.Phys. Chem. 100 17678-17682 (1996). Priyadarshy et.al Int. J. Quantum Chem. QBS 23, 60(8) 65-71 (1996). Both these papers are on SCF calculations on DNA molecules. Satyam ----------------------------------------------------- Dr. Satyam Priyadarshy 914, Chevron, Department of Chemistry University of Pittsburgh, Pittsburgh, PA 15260, U.S.A Fon/Fax: +1-412-624-8200(Extn 1217or 8589) / 624-8552 email: satyam+@pitt.edu OR satyam@hathi.chem.pitt.edu ----------------------------------------------------- 4------------------------------------------------- From: Matt Challacombe We have recently completed very large Hartree-Fock calculations on charybdotoxin and a monomer of the P53 teramerization domain. At the RHF/3-21G level of theory and with 698 atoms, the P53 calculation involved 3836 basis functions, achieved a precision of 1 microhartree, and was carried out on an IBM RS6000 model 590 with 512 MB RAM. You can find further details of these calculations on JCPExpress at http://jcp.uchicago.edu/008713/ and http://jcp.uchicago.edu/026722/. I believe this is the largest non-empirical HF calculation of C1 symmetry carried out with rigorous methods. I would like to hear accounts of larger calculations (HF or DFT), including those achieved with parallel technologies. Sincerely, Matt Dr. Matt Challacombe mf10111@msi.umn.edu 5------------------------------------------------- From: "Dr. Heinz Schiffer" Matt Challacombe, Eric Schwegler, and Jan Almloef J. Chem. Phys. 104 (1996) 4685 Stefan Brode, Hans Horn, Michael Ehrig, Diane Moldrup, Julia E. Rice, and Reinhart Ahlrichs J. Comput. Chem. 14 (1993) 1142 M. Haeser, R. Ahlrichs, H. P. Baron, P. Weis, and H. Horn Theor. Chim. Acta 83 (1992) 455 G. Scuseria Chem. Phys. Lett. 176 (1991) 423 Reinhart Ahlrichs and Malte von Arnim in : Methods and Techniques in Computational Chemistry, METECC-95, Eds.: Enrico Clementi and Giorgina Corongiu, STEF, Cagliari 1995; pp. 509 Douglas L. Strout and Gustavo E. Scuseria J. Chem. Phys. 102 (1995) 8448 John C. Burant and Gustavo E Scuseria, Michael J. Frisch J. Chem. Phys. 105 (1996) 8969 Eric Schwegler and Matt Challacombe J. Chem. Phys. 105 (1996) 2726 .... and many more papers by Scuseria about Fullerenes -- Dr. Heinz Schiffer Phone ++49-69-305-2330 Hoechst CR&T Fax ++49-69-305-81162 Scientific Computing, G864 Email schiffer@h1tw0036.hoechst.com 65926 Frankfurt am Main schiffer@msmwia.hoechst.com 6------------------------------------------------- From: "Dr. Adel El-Azhary" Look at the recent work of Scuseria, G. E. Best regards, Adel El-Azhary 7------------------------------------------------- From: bernd@rs5.thch.uni-bonn.de (Bernd Engels) one possibility could be some paper of Ahlrichs or Haeser or somebody else >from the Karlsruhe group. Otherwise try to look for TURBOMOLE calculations. bernd engels 8------------------------------------------------- From: Rene Fournier Here are examples of SCF calculations with more than 1000 basis functions: D. R. Jennison, P. A. Schultz, M. P. Sears, J. Chem. Phys. 106 (1997) 1856-1862 G. E. Scuseria, Chem. Phys. Lett. 243 (1995) 193 M. Challacombe, E. Schwegler, and J. Almlof, J. Chem. Phys. 104 (1996) 4685. Look also for recent papers by Cioslowski. Regards, Rene Fournier. Chemistry, York. Univ. 458 CCB e-mail: renef@yorku.ca voice: (416) 736 2100 Ext. 30687 9------------------------------------------------- From: Kris Van Alsenoy May I suggest to look at Int.J. Quant. Chem., vol 46, p 73-80 (1993) A. Peeters, C. Van Alsenoy, A.T.H. lenstra, H.J. Geise you can also have a look at M. Challacombe's papers this year in JCP Finaly I would like to mention taht at the moment I am performing a geometry optimisation on a petide containing 46 amino acids, a calculation involving 3597 basisfunctions. sincerely, kris --------------------------------------------------------------------------- Kris Van Alsenoy, Structural Chemistry Group, Department of Chemistry, University of Antwerp (UIA), Universiteitsplein 1, B-2610 Antwerp, Belgium E-mail : alsenoy@uia.ua.ac.be / Phone : +32(3)8202366 / Fax : +32(3)8202356 --------------------------------------------------------------------------- -------------------------------------------------- -------------------------------------------------- At last, I add the paper, IJQC,61,137-151 (1997), in which the bacteriochlorophyll dimer is calculated. Hajime Takashima Molecular Science Lab. Medicinal Research Laboratories, Taisho Pharmaceutical Co., Ltd. takasima@mol.taisho.co.jp From val@acdlabs.com Thu Mar 27 22:32:16 1997 Received: from toronto.acdlabs.com for val@acdlabs.com by www.ccl.net (8.8.3/950822.1) id WAA25849; Thu, 27 Mar 1997 22:20:34 -0500 (EST) Received: from val (val.acdlabs.com [207.176.233.28]) by toronto.acdlabs.com (8.8.4/8.7.3) with ESMTP id WAA24906; Thu, 27 Mar 1997 22:20:35 -0500 (EST) Message-Id: <199703280320.WAA24906@toronto.acdlabs.com> From: "Val Kulkov" To: "Yu-Ran Luo" Cc: Subject: On pKa data and prediction Date: Thu, 27 Mar 1997 22:15:29 -0500 X-MSMail-Priority: Normal X-Priority: 3 X-Mailer: Microsoft Internet Mail 4.70.1161 MIME-Version: 1.0 Content-Type: text/plain; charset=Windows-1251 Content-Transfer-Encoding: 7bit Please download demo version of ACD/pKa from http://www.acdlabs.com/. It's a brand new software package from ACD (pre-release version). Val -- ************************************************************** Val Kulkov Advanced Chemistry Development, Inc. val@acdlabs.com Phone +1(416)368-3435 Fax +1(416)368-5596 ---------- > From: Yu-Ran Luo > To: chemistry@www.ccl.net > Subject: CCL:On pKa data and prediction > Date: Wednesday, March 26, 1997 11:32 AM > > > Does anyone know : > > (1) Where can we find a complete data collection on pKa (in water > and DMSO) of organic compounds? > (2) Which software can predict pKa ? The Company name? > > Many thanks in advance. > Dr. Yu-Ran Luo, (O) 813-553-3922, Fax: 813-893-9189, e-mail: > luo@seas.marine.usf.edu > From ahocquet@tamarugo.cec.uchile.cl Thu Mar 27 22:40:12 1997 Received: from tamarugo.cec.uchile.cl for ahocquet@tamarugo.cec.uchile.cl by www.ccl.net (8.8.3/950822.1) id VAA25701; Thu, 27 Mar 1997 21:32:24 -0500 (EST) Received: from 146.83.10.50 ([146.83.10.50]) by tamarugo.cec.uchile.cl (5.0/SMI-SVR4(Thom)) id AA23447; Thu, 27 Mar 1997 23:31:55 +0400 Message-Id: <333B03E7.4D9@cec.uchile.cl> Date: Thu, 27 Mar 1997 23:34:24 +0000 From: Alexandre Hocquet Reply-To: ahocquet@tamarugo.cec.uchile.cl Organization: Universidad de Chile X-Mailer: Mozilla 3.01 (Macintosh; I; PPC) Mime-Version: 1.0 To: chemistry@www.ccl.net Subject: A question about MM3 and IR calculations Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Dear CCLers, A strange message in the MM3 output makes me once more request your kind help... As i perform (apprenti sorcier) MM3 calculations using Alchemy 2000, i have no access to a manual that explains this strange warning : "Warning!!! : There are 1 low frequencies (<40/cm) " Does MM3 warn because if a low frequency is found, then if not very accurate it could correspond to a negative frequency (and thus not to a true minimum) ? Or does it warn because if a low frequency is found, its contribution to the calculated entropy will be high and thus increase possible inaccuracy of the entropy ? The following message tends to support the second explanation but is ever more confusing to me : "Check if any of the above low frequenciescorrespond to pseudorotation If the low frequencies are not accurate the contributions to entropy and heat capacity will not be accurate and the user may wish to correct them. If pseudorotation occurs, the numbers may be very poor" Why is it so strange to find such a low frequency ? What is pseudorotation anyway ? The output of MM3 categorises frequencies into : free internal rotation (between 0 and 10/cm) restricted internal rotation (between 10 and 40/cm) Anybody can tell me what is the meaning of these strange terms ? Thanks in advance for your wise comments ... -- Alexandre Hocquet Laboratorio de Cristalografía Facultad de Ciencias Físicas Universidad de Chile Blanco Encalada, 2008 Santiago Centro Chile fono : 56 2 678 45 19 fax : 56 2 696 73 59 email : ahocquet@cec.uchile.cl