From peeter@chem.ut.ee Wed Nov 25 11:17:38 1992 Message-Id: Subject: Re: hydrogen bond To: chemistry@ccl.net Date: Wed, 25 Nov 1992 09:17:38 +0200 (EET) From: Peeter Burk jabs@chemie.uni-halle.dbp.de writes: > Hi, > > Recently I got interested in performing semiempirical (PM3) > calculations on alkohols and alkohol-oligomers. I am interested > in calculating the vibrational spectra to show the influence of > intra- and intermolecular hydrogen bonding on the OH-stretching > and their comparision with experimental data. How can give me > some information about the applicability of the PM3 method for > this calculations and some results from literature ? > Thanks > > Andreas Jabs Two years ago we performed the critical testing of the validity of some ZDO semiempirical methods (MINDO/3, MNDO, AM1 and PM3) for predicting geometries, dipole moments and hydrogen bond energies of the hydrogen-bonded systems with both inter- and intramolecular hydrogen bond. The results of that study were published in Proc. Estonian Acad. Sci. Chem., 1991, Vol. 40, N 2, p.104-117. The conclusion was, that relatively good description of the energy and geometry of these systems can be obtained by AM1 method, while PM3 fails predict the correct energies as compared to the respective experimental data. I hope this will help. --------------------------------------------------------------------- Peeter Burk, Ph.D. student University of Tartu Department of Chemistry A few months hard work in the lab Jakobi 2, Tartu can save an hour in the library. Estonia EE2400 peeter@tuc.chem.ut.ee From cabku01@mailserv.zdv.uni-tuebingen.de Wed Nov 25 05:17:55 1992 From: cabku01@mailserv.zdv.uni-tuebingen.de (Hartwig Kuehbauch) Message-Id: <9211250926.AA09975@mailserv.zdv.uni-tuebingen.de> Subject: 3rd CFV and VOTE ACK: sci.chem.organomet To: chemistry@ccl.net (CHEMISTRY-LISTE) Date: Wed, 25 Nov 92 10:26:54 MET From news.announce.newgroups Wed Nov 25 10:16:38 1992 From: cabku01@mailserv.zdv.uni-tuebingen.de (Hartwig Kuehbauch) Subject: 3rd CFV and VOTE ACK: sci.chem.organomet Message-ID: <1ero1iINNcu7@news.UU.NET> Date: 23 Nov 92 23:04:18 GMT Organization: uni-tuebingen.de Dear netters! This is the THIRD CALL FOR VOTES for : "sci.chem.organomet" The proposed newsgroup would support all kind of discussion related to organometallic chemistry. The voting period will be from 2-NOV-1992 to 2-DEC-1992. Only votes received during this period will be counted. VOTING INSTRUCTIONS: -------------------- To vote for or against this newsgroup, you must send an e-mail-message to cabku01@mailserv.zdv.uni-tuebingen.de Posted votes will not be counted. Your vote has to be clear. Something like: I vote for sci.chem.organomet I vote against sci.chem.organomet sci.chem.organomet yes sci.chem.organomet no will do it. ABOUT THE PROPOSED NEWSGROUP: ----------------------------- The newsgroup sci.chem.organomet would be unmoderated. The main purpose of this newsgroup would be to give organometallic chemists all over the world the chance to communicate with each other about everything related to organometallic chemistry. That means no chatter about irrelevant (to a scientist doing research in organometallic chemistry) things i.e. "smoke-bombs", or questions like "what happens if I mix Domestos with HCl", but serious discussion with people of the same interest. Everything that has to do with organometallic chemistry in a wide range would be welcome. That would also include analytical methods like NMR, IR and so on, computational problems, or things like postdoc positions. This newsgroup would be one more source of information for the researcher --- and possibly one of the best. Thank you for reading. Hartwig Kuehbauch Votes received so far (*** Mo 23-11-1992 ***): =============================================== MEROLAJS@VTCC1.CC.VT.EDU (JOSEPH S. MEROLA DEPT OF CHEMISTRY VPI&SU) coist01@mailserv.zdv.uni-tuebingen.de (Hartmut Stahl) Robson M Matos drt@casbah.acns.nwu.edu (Robert Toreki) Dongchul Lim jbundens@cc.brynmawr.edu Damir Kovacek mcgrath@scripps.edu (Dominic McGrath) rdbertrand@uccs.edu B136734@vax.csc.cuhk.hk TODD@ucs.indiana.edu Seth L. Blumberg rhino@sage.cc.purdue.edu (Lothar of the Hill People) bco100@cd4680fs.rrze.uni-erlangen.de (N. van Eikema Hommes) swc@cs.unh.edu (Steve W Chappelow) bx017@cleveland.Freenet.Edu (Michel Aubin) shannara@grex.ann-arbor.mi.us (Matthew Rose) Mike Sewchok CUNDARIT%MEMSTVX1.BITNET@rusvm1.rus.uni-stuttgart.de Moris Eisen Frits Daalmans Jan Lundell zxmkm01@student.uni-tuebingen.de (Hanno Klomp) oles@ulrik.uio.no cabma01@mailserv.zdv.uni-tuebingen.de (Hermann A. Mayer) "Oliver Hill" milan@helix.nih.gov (Milan Hodoscek) bogdald@hubcap.clemson.edu (dariusz bogdal) gonzales@hydride.chem.utah.edu (Nick Gonzales) cmft551@hermes.chpc.utexas.edu (Wendy) CRAW_S@SUMMER.CHEM.SU.OZ.AU Cindy Jolly PA13808%UTKVM1.BITNET@rusvm1.rus.uni-stuttgart.de "Anthony H. McDaniel" Toomas Tamm Alberto Gobbi Bidard de la Noe Arnaud 41SEG%npd1.ufpe.br@rusvm1.rus.uni-stuttgart.de williams@hobbes.kzoo.edu (Douglas Williams) BAYARD Francois URA805 LYON 72 44 82 79 Sarina Satya Bob Morris "W. Bruce Kover" Dimitri.Coucouvanis@um.cc.umich.edu einstein@inm.uni-sb.de (Patrick Judeinstein) sastoen@lamar.ColoState.EDU (Susan Stoen) azapata@conicit.ve (Antonio Zapata (USB)) varveri@demokr-1.nrcps.ariadne-t.gr (varveri effie) Shelly Sugimori cabku01@mailserv.zdv.uni-tuebingen.de (Hartwig Kuehbauch) paulo@qui.puc-rio.br (Paulo Correa de Mello) rafael@hermann.polymer.uakron.edu (Rafael Garcia-Ramirez) David M Schut Harald Lanig jwb@Athena.MIT.EDU Toshi Takeuchi dnewcomb@whale.st.usm.edu (Donald R. Newcomb) David Knapp kby@alumni.cco.caltech.edu (Kimo B. Yap) matwood@peruvian.cs.utah.edu (Mark Atwood) A. Bailey Brian Connell "LEONORE A. FINDSEN" MTP@OREGON.UOREGON.EDU "CHEESECAKE :)" mcmanus@wpi.WPI.EDU (Pat McManus) ng4@husc.harvard.edu jqdoumen%vub.ac.be@rusvm1.rus.uni-stuttgart.de (Doumen Jan) Galen Gawboy Olivier PLAUT heniff michael j jr ENW2049@ZEUS.TAMU.EDU cabfi01@mailserv.zdv.uni-tuebingen.de (Paul Fisahn) hrothfuss mtachiba@rkna50.riken.go.jp (Masahiko Tachibana) KP Sudlow hpv@ulrik.uio.no cabsc01@mailserv.zdv.uni-tuebingen.de (Tilman Schlenker) FARAJ@DUKE.zdv.uni-tuebingen.de stewart@mol.ucns.uga.edu (David Stewart) jas@medinah.atc.ucarb.com "P.C. Yates" wrinn@iris104.biosym.com (Michael Wrinn) cabha01@mailserv.zdv.uni-tuebingen.de (Cornelius Haase) Thompson Doman Michael Knee jwa@iris119.biosym.com (Jan W. Andzelm ) FARAZDEL@NYCVMIC1.VNET.IBM.COM "CUNDARI THOMAS R" hogue@mosquito.den.mmc.com (Pat Hogue 1-2183) Erik P. Lessmann Kimberly S. Bradley TEEN YAM CHIN BRIGGS@KITTEN.CHEM.UH.EDU (Jim Briggs, Ph.D., U of Houston, Chem. (713)743-3315) Detlef Stoeckigt Waldi Power DLICHTEN@CCIT.ARIZONA.EDU curtis@sagi.wistar.upenn.edu (curtis wahlgren) (Tim Burrow) David Maxwell PABEL@RSC3.anu.edu.au mark@crystal.uwa.edu.au (Mark C Favas) aa327@cleveland.Freenet.Edu (Penny O'Connor) Henryette Roth Martin Braendle cabwa01@mailserv.zdv.uni-tuebingen.de (Qinyan Wang) Bruce Bursten Javier Modrego Rainer Fuhler straub@marais.math.lsu.edu Steven G. Smith KEICHELE@ac.dal.ca JENS DECKER zxmil08@student.uni-tuebingen.de (Ilmari Krebs) caasg01@convex.zdv.uni-tuebingen.de (Oliver Seeger) AWEINMANN@MZDMZA.ZDV.UNI-MAINZ.DE Brian Teppen 6500keil%UCSBUXA.BITNET@rusvm1.rus.uni-stuttgart.de (Robert N Keil) jcho@NMSU.Edu Bernadette Donovan MBRUCK@XRAY0.CHEM.ARIZONA.EDU (Rock-et Scientist) "100012.1163@compuserve.com (Rainer Stumpe)" <100012.1163@CompuServe.COM> Nigel Allen STCH8002%IRUCCVAX.UCC.IE@rusvm1.rus.uni-stuttgart.de Michael Quinn a4160009@diamond.sara.nl (H. Schenk) zxmja08@student.uni-tuebingen.de (Martin Jaeger) caahf01@convex.zdv.uni-tuebingen.de (M. Hofmann) cabsm01@mailserv.zdv.uni-tuebingen.de (Alexander Schmidt) Charles Shub "Eric J. Olson" kjalkan@ncsa.uiuc.edu ( Karl James Jalkanen) Greg Franklin V. Nagarajan "Matt T. Senft" duchad@rpi.edu chris rick@crick.ssctr.bcm.tmc.edu (Richard H. Miller) Tim Pierce B_DUKE@DARWIN.NTU.EDU.AU (Brian Duke) pseudo!mjn@relay.EU.net (Murray Nesbitt) ornitz@Kodak.COM (Barry Ornitz) Eric Edward Moore James_J_Kowalczyk@cup.portal.com ryan%phmms0.mms.smithkline.com@smithkline.com (Dominic Ryan) Kenneth Seddon " (Konrad Haedener)" chyu@hydrogen.nthu.edu.tw (Chinhui Yu ext 3411) apa@pop.cc.adfa.oz.au "Dr Jeff Hoyle" mhpower@Athena.MIT.EDU Tom Fitzgerald tale@uunet.uu.net (David C Lawrence) emcguire@intellection.com (Ed McGuire) parkesk@rwei00.DNET.roche.com -- ============================================================================= = Hartwig Kuehbauch - University of Tuebingen - Dep. of Inorg. Chemistry II = = (cabku01@mailserv.zdv.uni-tuebingen.de) - Germany - = ============================================================================= From frederik@pollux.acs.uci.edu Wed Nov 25 00:10:56 1992 To: CHEMISTRY@ccl.net Subject: Reaction-Diffusion Equations Date: Wed, 25 Nov 92 08:10:56 -0800 Message-Id: <27882.722707856@pollux.acs.uci.edu> From: "Donald M. Frederick" Dear Computational Chemistry List Members: We are trying to locate articles and/or source code in Fortran or C useful in solving reaction-diffusion equations in 2 spatial dimensions, with time dependence, via finite-difference methods. If there is enough interest shown by our fellow list members, I will be happy to post a summary for the list. Thanks in advance. ------------------------------------------------------------------------ Donald Frederick | Office of Academic Computing frederik@uci.edu | University of California, Irvine frederik@UCI.BITNET | Irvine, CA 92717 (714) 725-3200 | FAX (714) 725-2069 ----------------------------------------------------------------------- From MULDER@VAXA.CIS.UWOSH.EDU Wed Nov 25 06:06:00 1992 Date: Wed, 25 Nov 1992 11:06 CDT From: MULDER@VAXA.CIS.UWOSH.EDU Subject: Physical Chemistry Position To: chemistry@ccl.net Message-Id: <01GRKEIB3DXS000093@VAXA.CIS.UWOSH.EDU> FACULTY POSITION IN PHYSICAL CHEMISTRY. The Department of Chemistry, University of Wisconsin Oshkosh, invites applications for a tenure track Assistant Professor position in physical chemistry beginning September 7, 1993. A Ph.D. in physical chemistry, commitment to quality undergraduate instruction, and evidence of excellent teaching ability/potential are required. Primary teaching responsibilities will be in physical chemistry, with some general chemistry probable. The successful candidate is expected to direct an active research program in the specialty area and to pursue extramural funding. The 15 member Chemistry Department is well-equipped with instrumentation and is strongly committed to maintaining its established A.C.S. approved program. Submit a current vita, undergraduate and graduate transcripts, three confidential letters of recommendation, a brief statement of teaching philosophy, and research plans to Dr. T. F. Crimmins, Chair, Chemistry Department, University of Wisconsin Oshkosh, Oshkosh, WI 54901-8645. Closing Date: December 4, 1992. FAX (414) 424-2042. UW Oshkosh is an Affirmative Action, Equal Opportunity Institution.  From dufner@ws06.pc.chemie.th-darmstadt.de Wed Nov 25 14:18:01 1992 Date: Wed, 25 Nov 92 20:07:25 CET From: dufner@ws06.pc.chemie.th-darmstadt.de (Hagen Dufner) Message-Id: <9211251907.AA10390@ws06.pc.chemie.th-darmstadt.de> To: chemistry@ccl.net Subject: G90 help needed Hi netters, could somebody out there tell me what are the units for the electrostatic potential and field respectively, that are calculated with the key-word PROP in Gaussian90. Thanks a lot +---------------------------------------+-----------------------------------+ | Hagen Dufner | TH Darmstadt, PC I | | | Petersenstr 20 | | Ab initio calculations on Zeolites | 6100 Darmstadt, FRG | | | Phone: (+int) 6151 162798 | | | Fax: (+int) 6151 164298 | +---------------------------------------+-----------------------------------+ | Network : | | | +---------------------------------------------------------------------------+ From MACMILLAN@iscsvax.uni.edu Wed Nov 25 08:44:00 1992 Date: Wed, 25 Nov 1992 14:44 CST From: MACMILLAN@iscsvax.uni.edu Subject: dianion To: chemistry@ccl.net Message-Id: <01GRKM4VJIJ48WZRSZ@iscsvax.uni.edu> Comp Chem List, An electrochemist in our department has been looking at the cleaving of the ether bond in 5-phenoxyanthrocene by a two electron process. He knows that two electrons are added to the anthrocene ring to give a dianion and he knows that phenoxide is rapidly lost. What he wants to know is what is the mechanism of the process. He also knows that the radical anion of the same compound looses phenoxide very slowly. It seems that the two electrons added would be to the LUMO of the anthracene while the phenoxide must be lost from a bond between an sp3 hybridized carbon and the oxygen of the ether. The electrons in this bond would exist in the nodal plane of the anthracene. Is it possible that adding the electrons to the aromatic pi system (LUMO) that this would weaken the C-O bond in the sigma system. Anyone having any insights or suggestions on this problem could write to me at: MACMILLAN@ISCSVAX.UNI.EDU. Thankyou in advance. Jim Macmillan Department of Chemistry University of Northern Iowa MACMILLAN@ISCSVAX.UNI.EDU From m10!frisch@uunet.UU.NET Wed Nov 25 11:56:34 1992 Message-Id: <9211252206.AA03263@relay1.UU.NET> Date: Wed, 25 Nov 92 16:56:34 EST From: m10!frisch@uunet.UU.NET (Michael Frisch) Subject: Re: G90 help needed To: uunet!ws06.pc.chemie.th-darmstadt.de!dufner@uunet.UU.NET (Hagen Dufner) Hi netters, could somebody out there tell me what are the units for the electrostatic potential and field respectively, that are calculated with the key-word PROP in Gaussian90. Thanks a lot These are in atomic units. Thus, the potential is energy/charge, in this case Hartree/electron-charge. The field is the derivative of the potential, hence energy/(charge*distance) which in atomic units is Hartree/(electron-charge*Bohr). Mike Frisch -------