From Max.H.Nanao@williams.edu Mon Oct 25 20:08:50 1993 Received: from rowe.williams.edu for Max.H.Nanao@williams.edu by www.ccl.net (8.6.1/930601.1506) id TAA27217; Mon, 25 Oct 1993 19:47:24 -0400 Received: from bigbird.cc.williams.edu by rowe.williams.edu with SMTP id AA02789 (5.65c/IDA-1.4.4 for ); Mon, 25 Oct 1993 19:47:18 -0400 Received: from localhost by bigbird.cc.williams.edu (4.1/client-1.3) id AA08211; Mon, 25 Oct 93 19:47:17 EDT Message-Id: <9310252347.AA08211@bigbird.cc.williams.edu> To: CHEMISTRY@ccl.net Subject: Mac crystallography software. Date: Mon, 25 Oct 93 19:47:16 -0400 From: Max Nanao Hello, Does anyone know where I might find a copy of the shareware crystallography program called "lazy"? I have found it at two sites, but both files were corrupted (or binhex has gone bad, but it seems to be fine for other downloads). Thanks, Max Nanao 95mhn@cc.williams.edu or nanao@frodo.mgh.harvard.edu From RAINER.MALLON@physik.uni-ulm.de Tue Oct 26 06:05:35 1993 Received: from netway.rz.uni-ulm.de for RAINER.MALLON@physik.uni-ulm.de by www.ccl.net (8.6.1/930601.1506) id FAA00384; Tue, 26 Oct 1993 05:43:25 -0400 Received: by netway.rz.uni-ulm.de (5.57/UniUlm-12.1.93-kg) id AA27505; Tue, 26 Oct 93 10:43:16 +0100 Message-Id: <9310260943.AA27505@netway.rz.uni-ulm.de> Received: from CIP_PHYSIK/HG_MAIL by cipserv1.physik.uni-ulm.de (Mercury 1.1); Tue, 26 Oct 93 10:43:14 GMT+2 To: chemistry@ccl.net From: "RAINER MALLON" Date: Mon, 25 Oct 1993 15:21:14 MET-1 Subject: molecules with charge transfer complexes X-Pmrqc: 1 Return-Receipt-To: "RAINER MALLON" Priority: normal X-Mailer: WinPMail v1.0 (R1) Dear Netters ! I am looking for examples of small molecules, that show a charge transfer complex. Could you help me with this ? And perhaps - if you do know how strong the charge transfer in the particular molecule is, could you pass me the value along, too ? Thanks for your help, RaMa +---------------------------------+------------------------------------------+ | Rainer "RaMa" Mallon | mallon@main01.rz.uni-ulm.de | | University of Ulm, Germany | rainer.mallon@physik.uni-ulm.de | | Department of Applied Physics | +49-731-502-2941 | +---------------------------------+------------------------------------------+ From Patrick.Bultinck@rug.ac.be Tue Oct 26 08:05:10 1993 Received: from mserv.rug.ac.be for Patrick.Bultinck@rug.ac.be by www.ccl.net (8.6.1/930601.1506) id HAA01251; Tue, 26 Oct 1993 07:28:48 -0400 Received: from allserv.rug.ac.be by mserv.rug.ac.be with SMTP id AA18285 (5.65c/IDA-1.4.4 for ); Tue, 26 Oct 1993 12:28:38 +0100 Received: by allserv.rug.ac.be (5.0/SMI-SVR4) id AA12560; Tue, 26 Oct 93 12:26:28 +0100 Date: Tue, 26 Oct 1993 12:12:00 +0100 (MET) From: Patrick Bultinck Subject: re:J.J. Isbell/Austin To: CHEMISTRY@ccl.net Cc: Patrick.Bultinck@rug.ac.be Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Content-Transfer-Encoding: QUOTED-PRINTABLE Content-Length: 3151 Dear John, =20 I have read your letter dd. Oct. 25Th. I have to tell you that we have not yet made a lot of calculations. However I am going to tell you something about the objectives of my research for the next four years. I am going to make ab initio calculations on some complexes formed between the ions of the earth alkaline metals Mg, Ca and Ba. As ligands I will consider some C2=20 and C3 bidentates (Ethylenediamine and O and S analogs,=20 1,3-Propanediamine and analogs) The reason to start here is to try and understand the quantumchemical background of the macrocyclic effect. Later on I will study the ligands, and complexes formed with 12-ane-N4 and 14-ane-N4 (cyclam) and the O and S analogs. The reason for the choice of the metals is that we have to take ions with no unpaired electrons before=20 complexation (this reduces the computer time needed to perform calculations involving the ions (I wish to study basissets=20 that would stress ionic character of these metals)). I am=20 fully aware of the fact that some of these complexes will not=20 be very stable, but this is an ab initio exploration to find=20 out if we CAN EVEN handle these compounds without going at war=20 with computertime etc.. Of course it will be necessary to use=20 RECPs for the metals (relativistic electron core potentials,=20 based on the Dirac equation) The open-chain ligands will be=20 searched for their minimal energy conformations, and the=20 energy calculated for every value of the CNNC dihedral angle=20 (two dihedral angles for the C3 ligands) For the complexes=20 formed we will examine the optimal geometry as well, and will=20 examine if the geometry has been altered a lot or not. An=20 optimization will be performed for the macrocycles too. (con- sidering only a number of possible structures due to the very=20 big number of dihedral angles) The geometry of the formed=20 complexes will be stu=9Adied... Different properties of the bond=20 in the complexes will be studied through analysis of the wave=20 function (overlap between different atomic orbitals (or better=20 basisfunctions)). Also we will try to study the effect of=20 relativity on our calculations. As quantum chemical method to=20 be used we will perform Hartree-Fock calculations with Moller- Plesset perturbation for electron correlation. I will do=20 no experimental work (but there is a group on this lab that=20 does only do experimental work, they have already published in=20 Bull. Soc. Chem. Belges and in the Journal of Coordination=20 Chemistry (look for the names Goeminne A.M. and Herman G.)) If YOU have information on the structure of different complexes or on gas-phase stability constants for the complexes formed, I would enjoy it if you could help me out. You have referred to your calculations, might I know what calculations you are doing ?=20 I hope to have helped you with this information,=20 If any questions do not hesitate to contact me, =20 Greetings, Patrick Bultinck =20 Universty of Ghent =20 Laboratory for General and Inorganic chemistry =20 Krijgslaan 281 (S3) =20 B-9000 Gent =20 Belgium=20 E-mail : Patrick.Bultinck@rug.ac.be=20 From hogue@canada.den.mmc.com Tue Oct 26 17:05:18 1993 Received: from canada.den.mmc.com for hogue@canada.den.mmc.com by www.ccl.net (8.6.1/930601.1506) id QAA07474; Tue, 26 Oct 1993 16:28:27 -0400 Received: by canada.den.mmc.com (4.1/1.34.a) id AA00694; Tue, 26 Oct 93 14:27:54 MDT Date: Tue, 26 Oct 93 14:27:54 MDT From: hogue@canada.den.mmc.com (Pat Hogue 1-2183) Message-Id: <9310262027.AA00694@canada.den.mmc.com> To: chemistry@ccl.net Subject: M O Theory textbook Hi folks: From time to time requests are posted for good elementary textx books on molecular orbital theory. I would like to endorse the new book by Yves Jean and Francois Volatron (Jeremy Burdett translator) "An Introduction to Molecular Orbitals" Oxford University Press (1993). The last section (section 3) deals with the geometry and reactivity of molecules. Pat Hogue ps: there are good exercises at the end of each chapter and the book is cheap ($39).