From alex@iqm.unicamp.br Mon Jan 10 07:48:57 1994 Received: from nyx.iqm.unicamp.br for alex@iqm.unicamp.br by www.ccl.net (8.6.4/930601.1506) id HAA07900; Mon, 10 Jan 1994 07:22:30 -0500 Received: from localhost (alex@localhost) by nyx.iqm.unicamp.br (8.6.4/8.3) id JAA01342; Mon, 10 Jan 1994 09:13:49 -0200 From: Alexandre Message-Id: <199401101113.JAA01342@nyx.iqm.unicamp.br> Subject: H-O-N=O Exp.Dipole Moments? To: CHEMISTRY@ccl.net Date: Mon, 10 Jan 1994 09:13:45 -0300 (GMT-3:00) Cc: alex@iqm.unicamp.br X-Mailer: ELM [version 2.4 PL22] Content-Type: text Content-Length: 481 Hy, Does anyone know if Nitrous Acid (H-O-N=O, cis and trans rotamers) EXPERIMENTAL electric dipole moments has been reported in literature? I need these experimental values but I am not finding them anywhere! Thank you! -------------------------------------------------------- Alexandre Araujo de Souza (E-Mail : alex@iqm.unicamp.br) Universidade Estadual de Campinas - Instituto de Quimica Campinas, SP - BRAZIL. -------------------------------------------------------- From ferenc@rchsg8.chemie.uni-regensburg.de Mon Jan 10 09:48:52 1994 Received: from rrzs1.rz.uni-regensburg.de for ferenc@rchsg8.chemie.uni-regensburg.de by www.ccl.net (8.6.4/930601.1506) id JAA08551; Mon, 10 Jan 1994 09:00:13 -0500 Received: from rchsg8.chemie.uni-regensburg.de by rrzs1.rz.uni-regensburg.de (4.1/URRZ-relay (1.4)) id AA04036; Mon, 10 Jan 94 15:00:03 +0100 Received: by rchsg8.chemie.uni-regensburg.de (920330.SGI/BelWue-1.0SG(subsidiary)) (for CHEMISTRY@ccl.net) id AA16513; Mon, 10 Jan 94 15:01:20 +0100 Date: Mon, 10 Jan 94 15:01:20 +0100 From: ferenc@rchsg8.chemie.uni-regensburg.de (Ferenc Molnar) Message-Id: <9401101401.AA16513@rchsg8.chemie.uni-regensburg.de> To: CHEMISTRY@ccl.net Subject: gromos Dear Netters, recently I heard a lot about the MD-package GROMOS. Can anybody tell me if it is public domain and where to get it. Thank you so much. Ferenc Ferenc Molnar --------------------------------------------------------------------------- Institut fuer Physikalische und Theoretische Chemie - Lehrstuhl Prof. Dick - Tel.: (+49) 941 943-4466 /-4486 Universitaet Regensburg Fax.: (+49) 941 943-4488 Universitaetsstrasse 31 D-93053 Regensburg Deutschland / Germany --------------------------------------------------------------------------- EMail (SMTP): ferenc@rchsg8.chemie.uni-regensburg.de c5071@rchs1.chemie.uni-regensburg.de ferenc@rchnw2.ngate.uni-regensburg.de --------------------------------------------------------------------------- :-) There is more to live than increasing its speed. -- Ghandi ;-) --------------------------------------------------------------------------- From jyk@host11.lctn.u-nancy.fr Mon Jan 10 12:49:02 1994 Received: from arcturus.ciril.fr for jyk@host11.lctn.u-nancy.fr by www.ccl.net (8.6.4/930601.1506) id MAA11151; Mon, 10 Jan 1994 12:23:12 -0500 From: Received: from host11.lctn.u-nancy.fr by arcturus.ciril.fr with SMTP (1.37.109.8/16.2) id AA18917; Mon, 10 Jan 1994 18:23:29 +0100 Received: by host11.lctn.u-nancy.fr (AIX 3.2/UCB 5.64/4.03) id AA19809; Mon, 10 Jan 1994 18:07:32 +0100 Date: Mon, 10 Jan 1994 18:07:32 +0100 Message-Id: <9401101707.AA19809@host11.lctn.u-nancy.fr> To: chemistry@ccl.net Subject: magnetic field with gaussian Dear Netters, To all users of Gaussian Is it possible to apply a magnetic field with Gaussian and how ? thank you Jean-Yves KEMPF Universite de Nancy I laboratoire de chimie theorique BP239, 54506 Vandoeuvre-les-Nancy FRANCE e-mail : jyk@host11.lctn.u-nancy.fr From jyk@host11.lctn.u-nancy.fr Mon Jan 10 13:00:38 1994 Received: from arcturus.ciril.fr for jyk@host11.lctn.u-nancy.fr by www.ccl.net (8.6.4/930601.1506) id MAA11268; Mon, 10 Jan 1994 12:35:33 -0500 From: Received: from host11.lctn.u-nancy.fr by arcturus.ciril.fr with SMTP (1.37.109.8/16.2) id AA19368; Mon, 10 Jan 1994 18:35:56 +0100 Received: by host11.lctn.u-nancy.fr (AIX 3.2/UCB 5.64/4.03) id AA21515; Mon, 10 Jan 1994 18:19:59 +0100 Date: Mon, 10 Jan 1994 18:19:59 +0100 Message-Id: <9401101719.AA21515@host11.lctn.u-nancy.fr> To: chemistry@ccl.net Subject: magnetic field with gaussian Dear Netters, To all users of Gaussian Is it possible to apply a magnetic field with Gaussian and how ? thank you Jean-Yves KEMPF Universite de Nancy I laboratoire de chimie theorique BP239, 54506 Vandoeuvre-les-Nancy FRANCE e-mail : jyk@host11.lctn.u-nancy.fr From cmao771@charon.chpc.utexas.edu Mon Jan 10 15:48:56 1994 Received: from hermes.chpc.utexas.edu for cmao771@charon.chpc.utexas.edu by www.ccl.net (8.6.4/930601.1506) id PAA13912; Mon, 10 Jan 1994 15:16:13 -0500 Received: from charon.chpc.utexas.edu by hermes.chpc.utexas.edu (5.64/SMI-3.2) id AA01639; Mon, 10 Jan 94 14:16:12 -0600 Received: by charon.chpc.utexas.edu (5.61/SMI-3.2) id AA28428; Mon, 10 Jan 94 14:16:11 -0600 From: cmao771@charon.chpc.utexas.edu (Bersuker) Message-Id: <9401102016.AA28428@charon.chpc.utexas.edu> Subject: MM for Transition Metal Cpds To: chemistry@ccl.net Date: Mon, 10 Jan 94 14:16:11 CST X-Mailer: ELM [version 2.3 PL11] Concerning your message with regard to molecular mechanics (MM) 1/04/94, I should like to essentially disagree with what is suggested until now for MM with transition metals because in principle the MM methods are a priori INVALID in the case of TM compounds. The reason is in the strong heterogeneity effects introduced by d electrons in the approximately homogeneous organic system formed by sp atoms, which results in nontransferability of the bond characteristics, ligand excitation by coordination, and electron-conformational effects. We have an Abstract on this subject sent to the 15 Austin Symposium on Molecular Structure and I have a book on Electronic Structure of TM compounds to be published by Plenum. Isaac B. Bersuker, U of Texas at Austin, Chemistry, Austin, TX 78712. From kim@sfu.ca Mon Jan 10 16:49:11 1994 Received: from whistler.sfu.ca for kim@sfu.ca by www.ccl.net (8.6.4/930601.1506) id QAA15066; Mon, 10 Jan 1994 16:20:00 -0500 From: Received: from garibaldi.sfu.ca by whistler.sfu.ca (5.65/SFU-SUN-2.0H) id AA17372; Mon, 10 Jan 94 13:19:56 -0800 Received: by garibaldi.sfu.ca (920330.SGI/SFU-SGI-2.1C) for chemistry@ccl.net id AA26208; Mon, 10 Jan 94 13:19:51 -0800 Message-Id: <9401102119.AA26208@garibaldi.sfu.ca> Subject: Crystal structure of Escherichia coli TEM1 beta-lactamease To: chemistry@ccl.net Date: Mon, 10 Jan 1994 13:19:50 -0800 (PST) X-Mailer: ELM [version 2.4 PL23] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 515 Dear Netters: I would like to find an x-ray structure of Escherichia coli TEM1 beta-lactamease published in Proteins: Struct., Funct., Genet., 1993, 16(4), 364-83 (Eng). The authors of the paper are Jelsch, Christian; Mourey, Lionel; Masson, Jean Michel; Samama, Jean Pierre. I could not locate it from the brookhaven protein data base. Thank you for your help in advance. Sincerely yours, Dr. Chan-Kyung Kim Department of Chemistry Simon Fraser University Burnaby, B.C. V5A 1S6 Canada e-mail: kim@sfu.ca From Raul.Valdes-Perez@CARMEN.KBS.CS.CMU.EDU Mon Jan 10 18:48:57 1994 Received: from CARMEN.KBS.CS.CMU.EDU for Raul.Valdes-Perez@CARMEN.KBS.CS.CMU.EDU by www.ccl.net (8.6.4/930601.1506) id SAA17254; Mon, 10 Jan 1994 18:20:18 -0500 Message-Id: <199401102320.SAA17254@www.ccl.net> From: Raul Valdes-Perez Date: Mon, 10 Jan 94 18:19:33 EST To: CHEMISTRY@ccl.net Subject: Advice - drawing structures under X? Reply-to: valdes@cs.cmu.edu As part of a long-term project (MECHEM), we now have a strong need for some X Windows software that will draw molecular structures intelligibly from just a description of the connectivity. That is, the software will have to determine planar coordinates for each atom, but just for viewability, not necessarily for verisimilitude. MECHEM generates molecular structures as it searches for reaction mechanisms, and we need an ability to conveniently inspect these structures. Some simple hacks have been adequate for small hydrocarbons in heterogeneous catalysis, but now we wish to consider more complex molecules. I have searched the archives of this list, but didn't find what we need. I would appreciate any advice. Thank you. -- Dr. Raul Valdes-Perez Research Computer Scientist School of Computer Science email: valdes@cs.cmu.edu Carnegie Mellon University phone: 412 268 7127 Pittsburgh, PA 15213 - USA fax: 412 621 5117 From jyk@host11.lctn.u-nancy.fr Mon Jan 10 19:48:58 1994 Received: from arcturus.ciril.fr for jyk@host11.lctn.u-nancy.fr by www.ccl.net (8.6.4/930601.1506) id SAA17440; Mon, 10 Jan 1994 18:53:08 -0500 From: Received: from host11.lctn.u-nancy.fr by arcturus.ciril.fr with SMTP (1.37.109.8/16.2) id AA27205; Tue, 11 Jan 1994 00:53:28 +0100 Received: by host11.lctn.u-nancy.fr (AIX 3.2/UCB 5.64/4.03) id AA22665; Tue, 11 Jan 1994 00:37:31 +0100 Date: Tue, 11 Jan 1994 00:37:31 +0100 Message-Id: <9401102337.AA22665@host11.lctn.u-nancy.fr> To: chemistry@ccl.net Subject: diagonalize a matrix Dear Netters Has somebody a program, which allows to diagonalize a 3*3 matrix as easily as possible thank you Kempf Jean-Yves Universite de Nancy I Laboratoire de chimie theorique BP239,54506 Vandoeuvre-les-Nancy FRANCE e-mail : jyk@host11.lctn.u-nancy.fr From CUNDARIT@MSUVX1.MEMST.EDU Mon Jan 10 20:30:22 1994 Received: from msuvx1.memst.edu for CUNDARIT@MSUVX1.MEMST.EDU by www.ccl.net (8.6.4/930601.1506) id SAA17467; Mon, 10 Jan 1994 18:57:48 -0500 Received: from MSUVX1.MEMST.EDU by MSUVX1.MEMST.EDU (PMDF V4.2-14 #3869) id <01H7IYA1RI908WZZKX@MSUVX1.MEMST.EDU>; Mon, 10 Jan 1994 17:59:17 CST Date: Mon, 10 Jan 1994 17:59:16 -0600 (CST) From: CUNDARIT@MSUVX1.MEMST.EDU Subject: Re: MM for Transition Metal Cpds To: cmao771@charon.chpc.utexas.edu Cc: chemistry@ccl.net Message-id: <01H7IYA1RI928WZZKX@MSUVX1.MEMST.EDU> X-VMS-To: IN%"cmao771@charon.chpc.utexas.edu" X-VMS-Cc: IN%"chemistry@ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Hi Isaac, I had another thought about your e-mail over the weekend which I would like to get an opinion from you and the others on the net who might have some experience in this area. My questions is simply this - What about the application about MM to d**0 complexes (i.e., those in their highest available formal oxidation state)? The chemistry of d**0 complexes (e.g., Zr(IV), Ta(V), W(VI), etc.), organometallics in particular, has attracted much interest from experimentalists due to their remarkable reactivity, including C-H activation. Are the aforementioned problems mitigated to some extent? What about the combination of MM and Hartree-Fock based methods, where MM is used for the substituents on the ligands and the metal and its inner coordination sphere is treated with HF methods (as an example)? The large size of many of the ancillary ligands used to engender some degree of kinetic and thermodynamic stability to the d**0 complexes suggests that novel approaches may be necessary. I would be interested in some view points on this. Tom Cundari Asst. professor Dept. of Chemistry Memphis State University From CTARG@Levels.UniSA.Edu.Au Mon Jan 10 21:48:59 1994 Received: from Levels.UniSA.Edu.Au for CTARG@Levels.UniSA.Edu.Au by www.ccl.net (8.6.4/930601.1506) id VAA18139; Mon, 10 Jan 1994 21:01:45 -0500 From: Received: from Levels.UniSA.Edu.Au by Levels.UniSA.Edu.Au (PMDF V4.2-13 #4523) id <01H7K1J3QGRK99DIF9@Levels.UniSA.Edu.Au>; Tue, 11 Jan 1994 12:31:23 +1030 Date: Tue, 11 Jan 1994 12:31:23 +1030 Subject: quartz crystal microbalances To: chemistry@ccl.net Message-id: <01H7K1J3RSZM99DIF9@Levels.UniSA.Edu.Au> X-Envelope-to: chemistry@ccl.net X-VMS-To: IN%"chemistry@ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Hi, 11/1/94 We recently purchased a Quartz Crystal Microbalance from ELCHEMA (Potsdam NY) and have since been trying to contact the company. Does anybody know if it still exists? We have experienced some weird electronic effects, ie hypersensitivity to people waving their arms around near it (a lot of this has been happening). Does anybody have one of these things or know of somebody else with one and if so does theirs work? Thanks Andy