From scsupham@reading.ac.uk Mon Aug 23 07:12:51 1993 Received: from susssys1.rdg.ac.uk (sussdirt.rdg.ac.uk) for scsupham@reading.ac.uk by oscsunb.ccl.net (5.65c+KVa/930601.1506) id AA18422; Mon, 23 Aug 1993 06:42:05 -0400 Received: from reading.ac.uk by susssys1.reading.ac.uk with SMTP (PP) id <17182-0@susssys1.reading.ac.uk>; Mon, 23 Aug 1993 11:41:31 +0100 From: scsupham@reading.ac.uk Date: Mon, 23 Aug 93 11:40:01 BST Message-Id: <13688.9308231040@scsscsc3> To: chemistry@ccl.net Subject: library of UV/PES spectra: computed and expt ? Cc: scsupham@reading.ac.uk Content-Type: X-sun-attachment ---------- X-Sun-Data-Type: text X-Sun-Data-Description: text X-Sun-Data-Name: text X-Sun-Content-Lines: 12 Hi, Is anyone aware of a library or similar of UV/photo-electron spectra ? I`m aware of IR, NMR, X-ray and mass spec libraries but not PES. Thanks, john upham John Upham, Dept. of Chemistry, University of Reading, Berks., RG6 2AD, UK. Email: scsupham%reading.ac.uk@uk.ac (BITnet), scsupham@uk.ac.reading (Janet) Voice: +44 734 875123 x7441 (day), Fax: +44 734 311610 ---------- X-Sun-Data-Type: default X-Sun-Data-Description: default X-Sun-Data-Name: .signature X-Sun-Content-Lines: 3 John Upham, Dept. of Chemistry, University of Reading, Berks., RG6 2AD, UK. Email: scsupham%reading.ac.uk@uk.ac (BITnet), scsupham@uk.ac.reading (Janet) Voice: +44 734 875123 x7441 (day), Fax: +44 734 311610 From GRELA@ch.pw.edu.pl Mon Aug 23 09:13:12 1993 Received: from coi.pw.edu.pl ([148.81.28.1]) for GRELA@ch.pw.edu.pl by oscsunb.ccl.net (5.65c+KVa/930601.1506) id AA19762; Mon, 23 Aug 1993 08:32:25 -0400 Received: from mailgw.ch.pw.edu.pl ([148.81.69.10]) by coi.pw.edu.pl with SMTP (5.59/1.62, rha) id AA05600; Mon, 23 Aug 93 14:26:36 +0200 Received: From WCHEM/WORKQUEUE by mailgw.ch.pw.edu.pl via Charon 3.4 with IPX id 100.930823143333.704; 23 Aug 93 14:38:15 -0500 Message-Id: To: CHEMISTRY@ccl.net From: GRELA@ch.pw.edu.pl Date: 23 Aug 93 14:33:22 MET-1 Subject: Calculations of CARBENES selectivity Index X-Mailer: Pegasus Mail v2.1a. I'm a last-year student of chemistry at the Warsaw Technical University. I'm investigating the synthesis of both diazirines and corresponding carbenes (fig.1) ^^^^^^^^ X \ C: / Y Fig.1 - as products of their decomposition. Philicity of carbenes have shown "selectivity index": m_(CXY)= -1.10*( [SIGMA_XY] [small sigma_R^+] ) + + 0.53*( [SIGMA_XY] [small sigma_I] ) - 0.31 Info: [SIGMA_XY]: sum [small sigma]: factor I'll be very grateful for sending me information concerning problems listed below: 1. factors: [small sigma_R^+] and [small sigma_I] for X or Y : 4-fluorphenoxy-, 4-chlorphenoxy-, 4-methylphenoxy-, 4- methoxyphenoxy, 4- cyanphenoxy-, 2,2,2- trichlorethoxy-; 2. suggestions how to count them if you don't know any publications listing those data; 3. contact with prof. R. W. Taft (see 4); 4. I would like to get this article: Ehrenson, S.; Brownlee, R. T. C.; Taft, R. W.; Prog.Phys.Org.Chem.; 1973,10,1; if you could send me it. Any suggestions, recommendations to solve this would be highly appreciated. Has anyone else faced similar problems? Thanks in advance, -Agnieszka Samulska Please don't forward this message to a LIST (I'm not subscribe to this) but answer me personally: MY E-MAIL ADRESS: PAKARD@CH.PW.EDU.PL -==--==--==--==--==--==- Politechnika, Wydz. Chemiczny Noakowskiego 3, 00-664 Warszawa pakard@CH.PW.EDU.PL -==--==--==-< >-==--==--==- From hanv01.dnet.sandoz.com!fox_g@sandoz.com Mon Aug 23 05:21:54 1993 Received: from tigger.jvnc.net for hanv01.dnet.sandoz.com!fox_g@sandoz.com by oscsunb.ccl.net (5.65c+KVa/930601.1506) id AA20662; Mon, 23 Aug 1993 09:28:40 -0400 Received: from sndzeh.UUCP by tigger.jvnc.net with UUCP id AA05733 (5.65c/IDA-1.4.4 for chemistry@ccl.net); Mon, 23 Aug 1993 09:28:39 -0400 Message-Id: <199308231328.AA05733@tigger.jvnc.net> Date: Mon, 23 Aug 93 09:21:54 -0400 From: fox_g@hanv01.dnet.sandoz.com (Gary L. Fox) To: "chemistry@ccl.net"@sndzeh.dnet.sandoz.com Cc: FOX_G@sandoz.com Subject: ECP and basis sets needed for Br and I Dear Netters, Can anyone please provide a reference to a good ECP and a high quality basis set including polarization functions for Br, I and Cl. Please send me the references to literature and if possible e-mail me a copy of the potential and basis. Thanks, Gary fox_g@hanv01.dnet.sandoz.com (201) 503-7735 (201) 503-6357 fax From jstewart@fujitsu.fai.com Mon Aug 23 01:40:48 1993 Received: from relay1.UU.NET for jstewart@fujitsu.fai.com by oscsunb.ccl.net (5.65c+KVa/930601.1506) id AA22726; Mon, 23 Aug 1993 11:41:43 -0400 Received: from fujitsu.fai.com (via fujitsu1.fai.com) by relay1.UU.NET with SMTP (5.61/UUNET-internet-primary) id AA19319; Mon, 23 Aug 93 11:41:41 -0400 Return-Path: Received: by fujitsu.fai.com (4.1/SMI-4.1) id AA12953; Mon, 23 Aug 93 08:40:48 PDT Date: Mon, 23 Aug 93 08:40:48 PDT From: jstewart@fai.com (Dr. James Stewart) Message-Id: <9308231540.AA12953@fujitsu.fai.com> To: chemistry@ccl.net Subject: Request for polyptide Z-matrix Help! Can anyone supply me with a data-set in MOPAC or Gaussian Z-matrix format or in Cartesian coordinates for a polypeptide of about 1,500 - 2,500 atoms? I need all atoms, including hydrogens, and atom-labels, e.g. C, N, O, etc. James J. P. Stewart `jstewart@fai.com' From jstewart@fujitsu.fai.com Mon Aug 23 01:40:02 1993 Received: from relay1.UU.NET for jstewart@fujitsu.fai.com by oscsunb.ccl.net (5.65c+KVa/930601.1506) id AA22714; Mon, 23 Aug 1993 11:41:12 -0400 Received: from fujitsu.fai.com (via fujitsu1.fai.com) by relay1.UU.NET with SMTP (5.61/UUNET-internet-primary) id AA18847; Mon, 23 Aug 93 11:40:56 -0400 Return-Path: Received: by fujitsu.fai.com (4.1/SMI-4.1) id AA12949; Mon, 23 Aug 93 08:40:02 PDT Date: Mon, 23 Aug 93 08:40:02 PDT From: jstewart@fai.com (Dr. James Stewart) Message-Id: <9308231540.AA12949@fujitsu.fai.com> To: chemistry@ccl.net Subject: MOPAC 93 open shell calculations Mike Peterson has asked about open shell doublets; he was experiencing difficulty with MOPAC 93 on a HP system. At present, the only validated version of MOPAC 93 is for the SUN workstation. The ARC file from the validated program, for the doublet system supplied is given below. Most likely a bug was introduced into the HP version when the SUN version was ported. From the error-message, the bug is probably an array overwrite. Jimmy Stewart SUMMARY OF AM1 CALCULATION MOPAC 93.00 C3 H3 O2 Mon Aug 23 08:46:36 1993 AM1 TS alpha, beta-unsat acid from george@gravity.cray.com (George Fitzgerald) carboxyl radical for decarboxylation (correct answer is 3.19 Kcal) GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF). SCF FIELD WAS ACHIEVED HEAT OF FORMATION = 3.188746 KCAL = 13.34171 KJ ELECTRONIC ENERGY = -2934.873622 EV STATE: DOUBLET A CORE-CORE REPULSION = 1872.001197 EV DIPOLE = 3.90641 DEBYE SYMMETRY: C1 NO. OF FILLED LEVELS = 13 AND NO. OF OPEN LEVELS = 1 IONIZATION POTENTIAL = 10.493547 EV HOMO (SOMO) LUMO (EV) = -11.676 ( -6.542) 0.235 MOLECULAR WEIGHT = 71.056 SCF CALCULATIONS = 39 COMPUTATION TIME = 3 MINUTES AND 19.640 SECONDS FINAL GEOMETRY OBTAINED CHARGE AM1 TS alpha, beta-unsat acid from george@gravity.cray.com (George Fitzgerald) carboxyl radical for decarboxylation (correct answer is 3.19 Kcal) C 0.00000000 0 0.0000000 0 0.0000000 0 0 0 0 0.3549 O 1.21911043 1 0.0000000 0 0.0000000 0 1 0 0 -0.2797 O 1.21656113 1 146.9451628 1 0.0000000 0 1 2 0 -0.2759 C 1.80746882 1 105.8394755 1 178.9764669 1 1 2 3 -0.1421 C 1.30588225 1 115.6037676 1 -128.5268313 1 4 1 3 -0.1895 H 1.08324537 1 103.3814710 1 50.0919199 1 4 1 3 0.2039 H 1.10295771 1 121.5492940 1 -0.6127259 1 5 4 6 0.1608 H 1.10108634 1 123.3157331 1 179.0393641 1 5 4 6 0.1676 From CHAMANKHAH@sask.usask.ca Mon Aug 23 06:41:10 1993 Received: from skycat.usask.ca for CHAMANKHAH@sask.usask.ca by oscsunb.ccl.net (5.65c+KVa/930601.1506) id AA25560; Mon, 23 Aug 1993 14:41:44 -0400 Received: from SKYCAT.USask.CA by SKYCAT.USask.CA (PMDF V4.2-13 #3676) id <01H232P9TW3A8WWF4T@SKYCAT.USask.CA>; Mon, 23 Aug 1993 12:41:11 CST Date: Mon, 23 Aug 1993 12:41:10 -0600 (CST) From: CHAMANKHAH@sask.usask.ca Subject: Chemical Structure Software To: chemistry@ccl.net Message-Id: <01H232P9TW3C8WWF4T@SKYCAT.USask.CA> X-Envelope-To: chemistry@ccl.net X-Vms-To: IN::"chemistry@ccl.net" Mime-Version: 1.0 Content-Transfer-Encoding: 7BIT Dear netters I would appreciate any suggestion regarding the best chemical structure, reaction and equation drawing software working with windows. Thank you all. Mahmood From rmair@stan.xx.swin.OZ.AU Tue Aug 24 13:51:56 1993 Received: from stan.xx.swin.oz.au for rmair@stan.xx.swin.OZ.AU by oscsunb.ccl.net (5.65c+KVa/930601.1506) id AA25803; Mon, 23 Aug 1993 14:55:03 -0400 Received: by stan.xx.swin.OZ.AU (5.59/1.34) id AA06186; Tue, 24 Aug 93 03:51:57 EST From: rmair@stan.xx.swin.OZ.AU (Ross Mair) Message-Id: <9308231751.AA06186@stan.xx.swin.OZ.AU> Subject: Bugs in Felix NMR software??? To: bruker-users-mail@bloch.cchem.berkeley.edu (Bruker Users Mail), varnet@aries.scs.uiuc.edu (Varian Users Mail), chemistry@ccl.net Date: Tue, 24 Aug 1993 03:51:56 +1000 (EST) Cc: rmair@stan.xx.swin.OZ.AU (Ross Mair) X-Mailer: ELM [version 2.4 PL21] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 1074 Dear Netters, I was wondering whether anyone using Felix V 2.05 for NMR data processing on an SGI running IRIX 4.0.5 has come across these obscure bugs I found tonight. - After entering the Pick-Fitting routine a number of times, some of the buttons on the control panel start to disappear. - The 'gsp' command to generate a synthetic spectrum, invoked either fmo the menu or the command, appears to have no effect whatsoever. If anyone has seen these problems, and/or developed a work around (other than buying Felix V 2.10 !!), I'd be glad to hear from you. Many Thanks, Ross --------------------------------------------------------------------------- Ross Mair Email: rmair@stan.xx.swin.oz.au NMR Lab Snail: Mail 41, Swinburne University, Applied Chemistry Dept PO Box 218, Hawthorn, 3122. Swinburne University of Technology Fax: +61-3-8190834 Hawthorn, Victoria, Australia Voice: +61-3-8198843 --------------------------------------------------------------------------- From b_duke@lacebark.ntu.edu.au Tue Aug 24 03:12:07 1993 Received: from LACEBARK.NTU.EDU.AU for b_duke@lacebark.ntu.edu.au by oscsunb.ccl.net (5.65c+KVa/930601.1506) id AA00145; Mon, 23 Aug 1993 19:43:40 -0400 Received: by lacebark.ntu.edu.au (AIX 3.2/UCB 5.64/4.03) id AA07518; Tue, 24 Aug 1993 09:12:08 -0500 From: b_duke@lacebark.ntu.edu.au Message-Id: <9308241412.AA07518@lacebark.ntu.edu.au> Subject: PES Handbook To: CHEMISTRY@ccl.net (chemistry) Date: Tue, 24 Aug 1993 09:12:07 -0600 (CDT) X-Mailer: ELM [version 2.4 PL21] Content-Type: text Content-Length: 902 > Hi, > Is anyone aware of a library or similar of UV/photo-electron spectra ? > > I`m aware of IR, NMR, X-ray and mass spec libraries but not PES. > > Thanks, > > john upham > > John Upham, Dept. of Chemistry, University of Reading, Berks., RG6 2AD, UK. > Email: scsupham%reading.ac.uk@uk.ac (BITnet), scsupham@uk.ac.reading (Janet) > Voice: +44 734 875123 x7441 (day), Fax: +44 734 311610 There is "Handbook of HeI Photoelectric Spectra of fundamental organic molecules", by K. Kimura et al, Japan Scientific Societies Press, Yokyo, 4-7622-0263X (Halstead Press, New York 0-470-27200-7), 1981 Dated, but .. Cheers, Brian -- Associate Professor Brian Salter-Duke (Brian Duke) School of Chemistry and Earth Sciences, Northern Territory University, Box 40146, Casuarina, NT 0811, Australia. Phone 089-466702 e-mail: b_duke@lacebark.ntu.edu.au or b_duke@darwin.ntu.edu.au From sliu@mastermodel.ps.uci.edu Mon Aug 23 09:46:20 1993 Received: from mastermodel.ps.uci.edu for sliu@mastermodel.ps.uci.edu by oscsunb.ccl.net (5.65c+KVa/930601.1506) id AA01505; Mon, 23 Aug 1993 21:26:31 -0400 Received: from localhost.ps.uci.edu by mastermodel.ps.uci.edu (911016.SGI/5.17) id AA24997; Mon, 23 Aug 93 17:46:22 -0700 Message-Id: <9308240046.AA24997@mastermodel.ps.uci.edu> To: rmair@stan.xx.swin.oz.au (Ross Mair) Cc: bruker-users-mail@bloch.cchem.berkeley.edu (Bruker Users Mail), varnet@aries.scs.uiuc.edu (Varian Users Mail), chemistry@ccl.net Subject: Re: Bugs in Felix NMR software??? In-Reply-To: Your message of "Tue, 24 Aug 93 03:51:56 +0900." <9308231751.AA06186@stan.xx.swin.OZ.AU> Date: Mon, 23 Aug 93 17:46:20 -0800 From: Song Liu > Dear Netters, > > I was wondering whether anyone using Felix V 2.05 for NMR data processing > on an SGI running IRIX 4.0.5 has come across these obscure bugs I found tonight. > > - After entering the Pick-Fitting routine a number of times, some of the > buttons on the control panel start to disappear. > > - The 'gsp' command to generate a synthetic spectrum, invoked either fmo the > menu or the command, appears to have no effect whatsoever. > > If anyone has seen these problems, and/or developed a work around (other > than buying Felix V 2.10 !!), I'd be glad to hear from you. > > Many Thanks, > > Ross > We have the same problem when running Felix on the Sgi, the window doesn't seem to be able to refresh itself, and it is the same either using X-window or Gl-based window. However, it worked find with X-window or Openwindow running on Sparcstation. I hope we can get some useful information from you. Song Liu Chemistry, UC, Irvine E-mail : sliu@uci.edu