From Christian.Mueck-Lichtenfeld@org.Chemie.uni-giessen.de Sun Mar 30 00:32:42 1997 Received: from hermes.hrz.uni-giessen.de for Christian.Mueck-Lichtenfeld@org.Chemie.uni-giessen.de by www.ccl.net (8.8.3/950822.1) id AAA18076; Sun, 30 Mar 1997 00:23:46 -0500 (EST) Received: from max1-06.hrz.uni-giessen.de by hermes.hrz.uni-giessen.de; Sat, 29 Mar 1997 21:52:09 +0100 Message-ID: X-Mailer: XFMail 1.0 [p0] on Linux Return-Receipt-To: Christian.Mueck-Lichtenfeld@org.Chemie.uni-giessen.de Sender: Christian.Mueck-Lichtenfeld@org.Chemie.uni-giessen.de Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit MIME-Version: 1.0 Date: Sat, 29 Mar 1997 21:30:07 +0100 (MET) Organization: Justus-Liebig-Uni Giessen From: ge81 To: chemistry@www.ccl.net Subject: NMR-Calculation/MO-Contribution Dear CCL'ers I am performing some NMR shift calculations with Gaussian 94 and would like to know whether the program is capable of calculating MO contributions to the magnetic shielding. In a recent paper (Tetrahedron Lett. 1997, p. 323) this has been done, but no according keyword is mentioned in the Gaussian handbook. Perhaps there are other programs which can do the job ? Thanks in advance for your answers --------------------------------------- Christian Mück-Lichtenfeld Institut für Organische Chemie Heinrich-Buff-Ring 58 D-35392 Gießen Germany E-Mail: ge81@org.chemie.uni-giessen.de Date: 29-Mar-97 Time: 21:30:07 --------------------------------------- From chem8@york.ac.uk Sun Mar 30 15:32:49 1997 Received: from lendal.york.ac.uk for chem8@york.ac.uk by www.ccl.net (8.8.3/950822.1) id PAA19744; Sun, 30 Mar 1997 15:06:24 -0500 (EST) Received: from ebor.york.ac.uk by lendal.york.ac.uk with SMTP (PP); Sun, 30 Mar 1997 21:06:09 +0100 Received: from localhost by ebor.york.ac.uk via SMTP (950511.SGI.8.6.12.PATCH526/951211.SGI) for id VAA11920; Sun, 30 Mar 1997 21:06:20 +0100 Date: Sun, 30 Mar 1997 21:06:20 +0100 (BST) From: John Waite To: chemistry@www.ccl.net Subject: Eastern European collaborators required Message-ID: MIME-Version: 1.0 Content-type: text/PLAIN; charset="US-ASCII" Calling East European Collegues, Would you please pass this on to other scientists in your establishment who may be interested. I wish to contact Eastern European scientists, interested in a collaboration, on the synthesis, characterisation, measurement and calculation of the Non-Linear Optical properties of: 1) Boroxide glasses doped with various heavy metal oxides like TeO, PbO etc. 2) Ni (and Pd) substituted di-heterolenes (hetero-groups = O, NH and S). This will, hopefully, lead to a submission to Brussels for European Community funding. Please reply to: chem8@york.ac.uk John Dr. John Waite, e-mail: chem8@york.ac.uk * or The National Hellenic Research Foundation,* Organic and Pharaceutical Institute, phone: ++30-1-7238958 (direct) Vas. Konstantinou 48, phone: ++30-1-7247913(secrtry. Mary) Athens 116-35, fax: ++30-1-7247913 Greece or NCRS "Democritos", phone: ++30-1-6513112-5 X219 * c/o Dr. G.Kordas, e-mail john@john.nrcps.ariadne-t.gr Material Science Institute, Aghia Paraskevi, Attikis, Athens 153-10, Greece From castejon@kbw350.chem.yale.edu Sun Mar 30 16:32:52 1997 Received: from kbw350.chem.yale.edu for castejon@kbw350.chem.yale.edu by www.ccl.net (8.8.3/950822.1) id PAA19879; Sun, 30 Mar 1997 15:44:26 -0500 (EST) From: Received: by kbw350.chem.yale.edu (AIX 3.2/UCB 5.64/4.03) id AA18848; Sun, 30 Mar 1997 15:43:57 -0500 Date: Sun, 30 Mar 1997 15:43:57 -0500 Message-Id: <9703302043.AA18848@kbw350.chem.yale.edu> To: chemistry@www.ccl.net Subject: real memory checking on IBM Hi everyone. I have a simple question. Does anyon know how to check how much physical memory a computer has by using a unix command. I have an IBM RS/6000. Iknow how much memory it has but I want to be able to check it. Thanks in advance. Henry. From GOSTOWSKIR@APSU01.APSU.EDU Sun Mar 30 17:32:52 1997 Received: from apsu01.apsu.edu for GOSTOWSKIR@APSU01.APSU.EDU by www.ccl.net (8.8.3/950822.1) id QAA20042; Sun, 30 Mar 1997 16:37:40 -0500 (EST) From: Received: from APSU01.APSU.EDU by APSU01.APSU.EDU (PMDF V5.0-4 #7156) id <01IH49QF8LHC0005QZ@APSU01.APSU.EDU> for chemistry@www.ccl.net; Sun, 30 Mar 1997 15:35:21 -0600 (CST) Date: Sun, 30 Mar 1997 15:35:21 -0600 (CST) Subject: planar pi systems To: chemistry@www.ccl.net Message-id: <01IH49QF8P8Y0005QZ@APSU01.APSU.EDU> X-VMS-To: IN%"chemistry@www.ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT As an organic chemist I tend to expect planar pi systems to dominate other structural influences. However, when trying to model dimers having severe steric strain between the monomers I find that the pi systems will be bent. This is a way to reduce repulsions between the monomers. My question is should I constrain the pi systems to be planar by setting the relevant dihedrals ? Does a program such as MOPAC find the true minimum in this case ? The dimer in question is the 9-(2,4,6-trimethyl phenyl) fluorenyl dimer Your comments will be appreciated. Rudy Gostowski Department of Chemistry Austin Peay State University gostowskir@apsu01.apsu.edu