From mw@crystal.uwa.edu.au Thu Jul 4 00:58:11 1996 Received: from uniwa.uwa.edu.au for mw@crystal.uwa.edu.au by www.ccl.net (8.7.5/950822.1) id AAA09632; Thu, 4 Jul 1996 00:22:36 -0400 (EDT) Received: from graf.crystal.uwa.edu.au (graf.crystal.uwa.edu.au [130.95.232.1]) by uniwa.uwa.edu.au (8.6.11/8.6.9) with SMTP id MAA16915 for ; Thu, 4 Jul 1996 12:22:36 +0800 Received: from pack.crystal.uwa.edu.au by graf.crystal.uwa.edu.au with SMTP (5.61+IDA+MU) id AA23073; Thu, 4 Jul 1996 14:15:18 +0800 From: mw@crystal.uwa.edu.au (Magda Wajrak) Message-Id: <9607040417.AA26990@pack.crystal.uwa.edu.au> Subject: Van der Waals radii! To: CHEMISTRY@www.ccl.net Date: Thu, 4 Jul 96 12:17:57 WST Mailer: Elm [revision: 70.85] Dear All, These are the replies I received regarding Van der Waals radii, * From Dr. Carlos H. Faerman: 'the reference I am aware of...is Acta Cryst. B41, 274 (1985).' *From Dr. Kober: 'I have not looked very hard recently, but as of a few years ago, these were the best I could find. I would appreciate it if you would let me know if you find more recent sources. S. C. Nyburg, et al. Acta Cryst B 1985, 41, 274 S. C. Nyburg, et al. Acta Cryst B 1987, 43, 106 D. Kirin Acta Cryst B 1987, 43, 405 Thank you to all those that replied, especially so promptly. I hope others have found this information as useful as I did. Magda Wajrak From QZHANG@LCBVAX.CCHEM.BERKELEY.EDU Thu Jul 4 02:58:16 1996 Received: from LCBVAX.CCHEM.BERKELEY.EDU for QZHANG@LCBVAX.CCHEM.BERKELEY.EDU by www.ccl.net (8.7.5/950822.1) id CAA11086; Thu, 4 Jul 1996 02:51:01 -0400 (EDT) From: Date: Wed, 3 Jul 1996 23:52:57 -0700 (PDT) To: chemistry@www.ccl.net Message-Id: <960703235257.25c0124f@LCBVAX.CCHEM.BERKELEY.EDU> Subject: Topology and Parameter file for X-Plor Hi, Everyone, I've seen some X-ray crystallography structures of DNA with Distamycin. Can I get a copy of topology and parameter file for X-Plor from anyone who has done structure calculations for DNA/Distamycin complexes using X-Plor? Your help will be very much appreciated. Cindy UC-Berkeley 510-4864335 510-4866059(Fax) qzhang@lcbvax.cchem.berkeley.edu(email) From scnit.saratov.su!uucp@scnit.saratov.su Thu Jul 4 04:58:17 1996 Received: from sgu.ssu.runnet.ru for scnit.saratov.su!uucp@scnit.saratov.su by www.ccl.net (8.7.5/950822.1) id EAA11404; Thu, 4 Jul 1996 04:38:59 -0400 (EDT) Received: from scnit.UUCP (uuscnit@localhost) by sgu.ssu.runnet.ru (8.6.12/8.6.12) with UUCP id MAA13302 for chemistry@www.ccl.net; Thu, 4 Jul 1996 12:28:17 +0400 Received: by scnit.saratov.su (UUPC/@ v6.17, 30Apr96) id AA28437; Thu, 4 Jul 1996 12:07:27 +0400 (MSD) To: chemistry@www.ccl.net Message-Id: Organization: Saratov State University From: "pankratov" Date: Thu, 4 Jul 96 12:07:27 +0400 X-Mailer: BML [MS/DOS Beauty Mail v1.36H] Subject: Elimination of negative force constant Lines: 26 MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii July 4, 1996 Professor Nancy Teich The DASGroup, Inc. P. O. Box 5428 Johnstown, PA 15904-5428 Dear Professor Nancy Teich, In addition to valuable advice by Professor Stephen B. Bowlus, Sandoz Agro, Inc., according to our small experience, the ways to avoid a negative force constant appearance, as well as to reach a sufficient gradient norm decrease, consist in using NLLSQ (as Pro- fessor Sharifuddin Mohd Zain, Jabatan Kimia, University Malaya, considers), the latter often increasing the computational time drastically, and also applying NOTHIEL, DFP, or NOTHIEL and DFP together. Sincerely yours Alexei Pankratov Professor Dr. Sc. Alexei N. Pankratov Department of Chemistry N. G. Chernyshevskii Saratov State University 83 Astrakhanskaya Street, Saratov 410071, Russia Fax: ++7 (8452) 24-04-46 E-mail: pankratov@scnit.saratov.su Web: http//:www.ssu.runnet.ru From dietmar@akjung5.orgchemie.chemie.uni-tuebingen.de Thu Jul 4 05:14:09 1996 Received: from mailserv.uni-tuebingen.de for dietmar@akjung5.orgchemie.chemie.uni-tuebingen.de by www.ccl.net (8.7.5/950822.1) id EAA11408; Thu, 4 Jul 1996 04:39:40 -0400 (EDT) Received: from akjung5.orgchemie.chemie.uni-tuebingen.de by mailserv.uni-tuebingen.de with SMTP (PP); Thu, 4 Jul 1996 10:37:24 +0200 Received: by akjung5.orgchemie.chemie.uni-tuebingen.de (940816.SGI.8.6.9/940406.SGI) id KAA11161; Thu, 4 Jul 1996 10:37:02 +0200 From: Dietmar Kaiser Message-Id: <9607041037.ZM11159@akjung5.orgchemie.chemie.uni-tuebingen.de> Date: Thu, 4 Jul 1996 10:37:01 -0600 X-Mailer: Z-Mail (3.2.0 26oct94 MediaMail) To: CHEMISTRY@www.ccl.net Subject: CCL:Summary: DFT Introductory literature Cc: hey@mail2.nmri.nnmc.navy.mil, cavallo@chemna.dichi.unina.it Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Hello all, a few days ago I asked about introductory papers or books about the use of DFT methods in computational chemistry. Here is a summary of the replies I got. Thanks to Thomas Huber, Steven Creve, Ernest Chamot, Errol Lewars, and Rene Fournier. On Jul 2, 2:06pm, E. Lewars wrote: > Subject: CCL:DFT, PRACTICAL INFO > Re the recent request for books with practical info on DFT: I recommend > 'Practical Strategies for Electronic Structure Calculations' by > Warren J. Hehre; Wavefunction Inc, 18401 Von Karman, Suite 370, Irvine, > California 92715, USA (sales@wavefun.com), 1995. It has many tables > comparing several DFT methods with HF and MP2, for calculating molecular > geometries, relative energies, activation energies and dipole moments. > >From this very valuable compilation it appears that of the common DFT > methods, B3LYP/6-31G* is the best. > n There are also a couple of recent papers casting doubt on the ability > of DFT to reliably calculate transition states (e.g. elimination of HF > from C2H5F, J Am Chem Soc, ca. 1995). > Errol Lewars > ==== >-- End of excerpt from E. Lewars On Jul 2, 3:03pm, Rene Fournier wrote: > Subject: Books and reviews on DFT. > Hello; > > I would recommend: > > T. Ziegler, Chem. Rev. 91 (1991) 651 ; although it is somewhat out of date > > > ``Density Functional Theory of Atoms and Molecules'', by R. Parr and > W. Yang (Oxford Press, 1990) ; > > A monograph on the theory (very little practical details) that covers > the basis of DFT and almost every important aspect up to 1990. Problem is: > there has been MANY important developments since 1990: > - better functionals (gradient-corrected (Becke, Perdew, Proynov, ...), > hybrid (Becke)); > - better integration grids (Becke, teVelde; Mura and Knowles J. Chem. Phys. > June 1996); > - practical treatment of time-dependent DFT and excited states (Daul, Casida, > Baerends); > - order N methods (Yang, Kohn, ?many others, I don't remember?); > - Car-Parrinello and similar "1st principles molecular dynamics" methods; > - calculation of energy 2nd derivatives (N. C. Handy, D. J. Tozer, C. W. Murray, > G. J. Laming, and R. D. Amos, Israel J. Chem.; B. G. Johnson and M. J. Frisch > J. Chem. Phys.); > - NMR and ESR (Malkin, Schreckenbach, Colwell); > - applications to H-bonded systems (Salahub); > - transition states & reaction paths (Barone, Ziegler, Russo) > ... I have to stop here because it goes on and on and I will miss many > important topics even if I try hard not to. Unfortunately I don't know any single > book where all of this is covered, but the following 3 books, which are collections > of "chapters" by different authors, give a start on many topics: > > > 1. ``Recent Advances in Density Functional Methods, Part I'', D. P. Chong Ed., > ISBN 9810224427 (Pt. 1) (World Scientific, Singapore, 1995) ; > > Here are the chapter titles: > (1) A. Nagy: Exact Relations for the Electron Density and the Energy Functionals > (2) S. Suba and M.A. Whitehead: Correlation in Molecules > (3) Viraht Sahni: Reinterpretation of Electron Correlations within Density-Functional > Theory Hartree, Local Density and Gradient Expansion Approximations > via the Work Formalism of Electronic Structure > (4) A. Savin: Beyond the Kohn-Sham Determinant > (5) M.E. Casida: Time-Dependent Density-Functional Response Theory for Molecules > (6) A. DePristo: Evaluation and Application of Corrected Effective Medium Methods > (7) Rene Fournier and Imre Papai: Infrared Spectra and Binding Energies of > Transition Metal-Monoligand Complexes > (8) V. Barone: Structure, Magnetic Properties and Reactivities of Open-Shell > Species from Density Functional and Self-Consistent Hybrid Methods > (9) N. Russo, Y. Abashkin, P. Calaminici, T. Mineva, E. Sicilia, and M. > Toscano: Gaussian Density Functional Method: An Alternative Tool for the > Prediction of Physico-Chemical Properties > (10) R.J. Boyd, J. Wang, and L.A. Eriksson: The Electron Density as Calculated > from Density functional Theory > > > 2. "Theoretical and Computational Chemistry, Vol. 2, Modern Density > Functional Theory; A Tool for Chemistry", P.Politzer and J. Seminario, Eds, > Elsevier, 1995. > > 3. "Topics in current chemistry: Density Functional Theory" > ed. R. F. Nalewajski (Springer-Verlag, New York, 1995), > >-- End of excerpt from Rene Fournier On Jul 2, 11:25am, Ernest Chamot wrote: > Subject: Re: CCL:DFT Introductory literature > Hi Dietmar, > > You might take a look at Volume 7 of Lipkowitz and Boyd's "Reviews in > Computational Chemistry, published by VCH. There is "An Introduction to > Density Functional Theory" by Bartolotti and Flurchick and a contribution on > "Density Functional Methods in Biomolecular Modeling" by St-Amant. I'm not > sure whether these address the "practical considerations" you are interested > in, but in general this series of reviews has been excellent in my opinion. > >-- End of excerpt from Ernest Chamot On Jul 2, 1:01pm, Steven Creve wrote: > > You will probably get a lot of references to the book by Parr and Yang. > This is a very good text book explaining the principles of DFT as well as > the Kohn-Sham implementation of the theory. > > A very good and recent book is this one: > > "Modern Density Functional Theory. A tool for chemistry.", > J.M. Seminario, P. Politzer, Eds., > Elsevier, 1995. > > (This is vol.2 in the series: Theoretical and Computational Chemistry) > > This book reviews the basic principles and a lot of applications of DFT. > I think it might be very useful for you. > >-- End of excerpt from Steven Creve On Jul 2, 12:15pm, Thomas Huber wrote: > Subject: Re: CCL:DFT Introductory literature > Hi Dietmar, > > In Rew.in Comp.Chem. #7 stehen zwei Artikel ueber DFT. Ich persoenlich > finde diese Serie sehr hilfreich um in die Lit. einzusteigen. > Ansonsten gibt es noch ein ACS Meeting Band (von 1993) Ed. > Andzelm&Jabanowski mit einigen chemischen Anwendungen. > > Das einzige DFT Packet, das ich bisher verwendet habe ist DeFT, ein > kostenloses Programm von StAmant in Ottawa. > Leider sehr sehr langsam im vergleich zu Rechnungen aehnlicher Qualitaet, > zB MP2/6-31G*. >-- End of excerpt from Thomas Huber -- Dietmar Kaiser Institut fuer Organische Chemie, Universitaet Tuebingen Auf der Morgenstelle 18, 72076 Tuebingen, Germany e-mail: dietmar.kaiser@uni-tuebingen.de From chd00@cc.keele.ac.uk Thu Jul 4 05:58:14 1996 Received: from gabriel.keele.ac.uk for chd00@cc.keele.ac.uk by www.ccl.net (8.7.5/950822.1) id FAA11612; Thu, 4 Jul 1996 05:52:42 -0400 (EDT) Received: from potter.cc.keele.ac.uk by gabriel.keele.ac.uk with SMTP (PP); Thu, 4 Jul 1996 10:52:41 +0100 From: "Ratty" Message-Id: <55.199607040952@potter.cc.keele.ac.uk> Subject: computer modelling of vibrational (Raman & IR) and Electronic absorption spectra To: ccl@www.ccl.net (Computational Chemistry) Date: Wed, 26 Jun 1996 17:50:44 +0100 (BST) X-Mailer: ELM [version 2.4 PL23] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Sender: chd00@cc.keele.ac.uk Does anyone out there know of any programs that can model spectra of molecules. I am particually interested in Raman spectra as our group need to interpret Raman spectra, and without models it is almost impossible (since our molecules are somewhere 100 atoms (upto 60 heavy ones) Thanks Allan B. Robertson aka Ratty Chd00@potter.cc.keele.ac.uk From owner-chemistry@ccl.net Thu Jul 4 14:58:21 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.5/950822.1) id OAA14015; Thu, 4 Jul 1996 14:32:47 -0400 (EDT) Received: from smaug.physics.mun.ca for raja@smaug.physics.mun.ca by bedrock.ccl.net (8.7.5/950822.1) id OAA24839; Thu, 4 Jul 1996 14:32:46 -0400 (EDT) Received: by smaug.physics.mun.ca (940816.SGI.8.6.9/911001.SGI) id QAA00596; Thu, 4 Jul 1996 16:02:48 -0230 Date: Thu, 4 Jul 1996 16:02:47 -0230 (NDT) From: Raja Amruthavalli To: chemistry@ccl.net Subject: CCL: Software to view the orbitals from G94 Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Netters, Could someone help me where I can find software (preferably freeware) for SGI or DEC, to view the orbitals generated from Gaussian?. Thanks in advance, Raja. From suleyman@ccwf.cc.utexas.edu Thu Jul 4 15:19:08 1996 Received: from piglet.cc.utexas.edu for suleyman@ccwf.cc.utexas.edu by www.ccl.net (8.7.5/950822.1) id OAA14077; Thu, 4 Jul 1996 14:54:45 -0400 (EDT) Received: (from suleyman@localhost) by piglet.cc.utexas.edu (8.7.5/8.7.3/piglet.mc-1.4) id NAA07557; Thu, 4 Jul 1996 13:52:49 -0500 (CDT) Date: Thu, 4 Jul 1996 13:52:48 -0500 (CDT) From: Suleyman Bahceci X-Sender: suleyman@piglet.cc.utexas.edu To: CHEMISTRY@www.ccl.net Subject: Matrix Extraction from Spartan Output fil Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, I would like to know whether I can take Matrices (Bond Order, Int. Atomic Dist. Matrices etc.) from Spartan output file without text. I want to transfer those matrices to Matlab, yet Matlab is not good to read data from text file. If there is any possibility to extrac Matrices from Spartan output file (other than copy and paste), please let me know. Thanks Suleyman From elewars@alchemy.chem.utoronto.ca Thu Jul 4 15:28:19 1996 Received: from alchemy.chem.utoronto.ca for elewars@alchemy.chem.utoronto.ca by www.ccl.net (8.7.5/950822.1) id OAA14052; Thu, 4 Jul 1996 14:39:50 -0400 (EDT) Received: (from elewars@localhost) by alchemy.chem.utoronto.ca (8.7.4/8.7.3) id OAA13117 for chemistry@www.ccl.net; Thu, 4 Jul 1996 14:39:49 -0400 (EDT) Date: Thu, 4 Jul 1996 14:39:49 -0400 (EDT) From: "E. Lewars" Message-Id: <199607041839.OAA13117@alchemy.chem.utoronto.ca> To: chemistry@www.ccl.net Subject: MORE DFT REFS 1996 July 4 Some more refs to DFT: (1) Failure of DFT with transition states: B.G. Johnson recently reported that "regular Kohn-Shawm DFT is a complete failure for radical H abstractions" (Chem Phys Lett 221, 100 (1994)). (2) Another failure of DFT with transition states S. Gronert, G. L. Merrill and S.R. Kass, J. Org. Chem. 60 488 (1995): DFT failed to handle the transition state for eliminatiion of fluoride ion from C2F5F. The ability of DFT "to elucidate complex reaction pathways" was questioned. (3) Failure of DFT with structure of carbon rings (cumulene vs.alkyne): JACS 1995 117 4405 (4) (Failure of DFT in predicting aromaticity (MP2 wasn't great here too): JACS 1996 118 3519 Other refs (apologies to authors for omitting names): (5) hydrocarbon radicals JACS 1993 115 6896 (6) push-pull benzenes 1993 115 10782 (7) carbon chains JACS 1994 116 750 (8) "DFT gains a following..." C&EN News, 1990, April 9 (9) Comparison of accuracy of different functionals Chem Phys Lett 1995 246 40 (10) Ring opening of cyclobutenes Int J Quantum Chem 1995 56 115 (11) Bond E, bond strain JACS 1996 118 1529 (12) IR Spectra J Phys Chem 1996 100 2819 ------------------ E. Lewars ============== From segalemb@usp.br Thu Jul 4 15:34:10 1996 Received: from spider.usp.br for segalemb@usp.br by www.ccl.net (8.7.5/950822.1) id OAA13992; Thu, 4 Jul 1996 14:28:27 -0400 (EDT) Received: from galembeck.ffclrp.usp.br ([143.107.194.43]) by spider.usp.br (8.6.10/SPIDER-CCE2.0) id PAA05982 Message-ID: <31DC0039.5C07@usp.br> Date: Thu, 04 Jul 1996 15:32:41 -0200 From: Sergio Emanuel Galembeck Organization: Departamento de Química-FFCLRP-USP X-Mailer: Mozilla 2.01 (Win95; I) MIME-Version: 1.0 To: Computational Chemistry List CC: abby@mercury.aichem.arizona.edu, medven@olimp.irb.hr Subject: Summary: ESP and reactivity Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Content-Disposition: inline; filename="answer_reactivity.txt" Dear Netters, Some weeks ago a have posted a question about eletrostatic potentials and reactivity: The original message was: >Dear Netters, > > I hear that electrostatic potentials, or its extrema, can be >used to predict the site of electrophic/nucleophilic reativities of a >molecule. Are there recent work about this topic? > > I'd like to know if there are some recent work, or pointers >about the prediction of reactivities by electronic structure parameters, >like frontier orbitals. > > > Thanks, > > Sergio Emanuel Galembeck > Thanks to Carlos Aleman, David Garmer, Elisabeth Yurev, Shridhar Gadre, Pascal Hebant, Martin Mueller, Iain McVey and Henk Verhaar. The answers are: -------------------------------------------------------------------------------------------- From: Carlos Aleman Dear Sergio, Regarding to your message to the CCL: MEP has been succesfully applied to molecular reactivity. Some (but not all) relevant references are those of Politzer (for instance J.Phys.Chem. 1990, 94, 3959; J.Org.Chem. 1991, 56, 6715). In relation to this topic I think that the work of Orozco and Luque (J.Comp.Chem. 1993, 14, 587) is of great relevance. These authors designed a new tool for the theoretical study of Molecular Reactiviy: the MIP (Molecular Interaction Potential). Best. Carlos ******************************************************************************* Carlos Aleman Llanso e-mail: aleman@eq.upc.es fax: 34-3-401-66-00 Departament d'Enginyeria Quimica, E.T.S.I.I.B., Universitat Politecnica de Catalunya, Diagonal 647, E-08028 Barcelona, Spain. ******************************************************************************* -------------------------------------------------------------------------------------------- From: David Garmer Dr. Galembeck, Electrostatic potentials plotted on the van der Waals surface of a molecule usually indicate possible sites of attack as local extreme points, positive or negative. However, they are not extremely good at discriminating between different possibilities. I've experimented also with plotting what are called polarization potentials, giving the non- linear electronic response from test charges placed around the van der Waals surface, and calculated from quantum chemistry. The best sites for attack are the electrostatic potential extreme points which also have large polarization potentials. An example is acrolein where the C1=C2-C3=O structure allows for nucleophilic attack at C1 or C3. The electrostatic potentials around either atom have similar positive values but the polarization potential is definitely larger around C1, and this is the primarily observed site for attack. David Garmer Physiology & Biophysics Dept. Mt. Sinai Medical School -------------------------------------------------------------------------------------------- From: "Elizabeth Yuriev" Dear S+rgio Emanuel Galembeck, the good but not most recent place to start is the book: Chemical Applications of Atomic and Molecular Electrostatic Potentials, Politzer, P.(Ed.) New York:Plenum Press, 1981. I will be very interested in the responses you summarise. Thanks. ************************************************************************ * Elizabeth Yuriev Tel: 61 (3) 365 2217 * * Department of Environmental Management Fax: 61 (3) 365 2465 * * Victoria University of Technology s9230022@cougar.vut.edu.au * * PO Box 14428, MCMC, Melbourne Elizabeth=Yuriev@vut.edu.au * * Victoria 8001 Australia * ************************************************************************ -------------------------------------------------------------------------------------------- From: gadre@cdac.ernet.in Dear Sergio : There are a lot of papers on this subject. Please look up, in particular, pioneering works by Politzer et al. You cannot miss these. Normally, they have appeared in J. Chem. Phys., J.Phys. Chem., JACS, Chem. Phys. Letters etc. You may also look up papers by S. R. Gadre and co-workers in the above mentiones journals. Please let me know whether you want some of the reprints...................Shridhar Gadre -------------------------------------------------------------------------------------------- From: hebant@ext.jussieu.fr (Pascal HEBANT) At 10:42 19/06/96, S=C8rgio Emanuel Galembeck wrote: >Dear Netters, > > I hear that electrostatic potentials, or its extrema, can be >used to predict the site of electrophic/nucleophilic reativities of a >molecule. Are there recent work about this topic? > > I'd like to know if there are some recent work, or pointers >about the prediction of reactivities by electronic structure parameters, >like frontier orbitals. > > > Thanks, > > Sergio Emanuel Galembeck > Nao e o potential qui sirve mas a HOMO e a LUMO na theoria das funcoes de =46ukui para a predicao da reactividade. Veja : [1] - J. L. G=E1zquez, Hardness and softness in Density Functional Theory in Chemical Hardness , K.D. Sen Ed., Coll. Structure and Bonding 80, (Springer-Verlag, Berlin, 1993). [2] - P. K. Chatteraj et R. G. Parr, Density Functional Theory of chemical hardness in Chemical Hardness , K.D. Sen Ed., Coll. Structure and Bonding 80, (Springer-Verlag, Berlin, 1993). Veja tambem os arquivos da CLL porque e um assunto que ja fue na lista Pascal ****************************************************************************= * Pascal HEBANT Laboratoire d'Electrochimie et de Chimie Analytique Ecole Nationale Superieure de Chimie de Paris 11 rue Pierre et Marie Curie 75005 Paris FRANCE tel: 33 (1) 44 27 66 94 fax: 33 (1) 44 27 67 50 http://alcyone.enscp.jussieu.fr/Pages/LECA/Electrochimie.html ***************************************************************************** -------------------------------------------------------------------------------------------- From: MUEM@iuct.fhg.de > I hear that electrostatic potentials, or its extrema, can be >used to predict the site of electrophic/nucleophilic reativities of a >molecule. Are there recent work about this topic? > I'd like to know if there are some recent work, or pointers >about the prediction of reactivities by electronic structure parameters, >like frontier orbitals. Sergio, two references which may be helpful for you (but not essential) G. Schueuermann: "Quantitative Struture-Property Relationships...", Quant.Struct.-Act.Relat. 9, 326-333 (1990) G. Schueuermann: "QSAR analysis of the acute fish toxicity... using theoretically derived descriptors", Environ. Tox. Chem. 9, 417-428, 1990 I am very interested in a summary of the answers ! Martin *----------------------------------------------------------------------------- * Dr. Martin Mueller * Fraunhofer-Institute for Environmental Chemistry and Ecotoxicology * (Dep.: Environmental Information and Evaluation Systems) * Postfach 1260 * D-57377 Schmallenberg * Germany * Phone: *49-2972-302 227 FAX: *49-2972-302 319 email: muem@iuct.fhg.de *----------------------------------------------------------------------------- -------------------------------------------------------------------------------------------- From: imcvey@en.com (Iain McVey) >Dear Netters, > > I hear that electrostatic potentials, or its extrema, can be >used to predict the site of electrophic/nucleophilic reativities of a >molecule. Are there recent work about this topic? > > I'd like to know if there are some recent work, or pointers >about the prediction of reactivities by electronic structure parameters, >like frontier orbitals. > > > Thanks, > > Sergio Emanuel Galembeck Hi Sergio, I saw Christopher Cramer give a talk at the ACS in Chicago last year (1995) about this type of study using SM1 to predict degradation pathways of organic molecules in aquesous solnution, I don't know if that work was published or not but my guess is that it is. Happy hunting Iain. _____________________________________________________________ "Nice? It's the only thing," said the Computer Rat solemnly. " Believe me, my young friend, there is nothing - absolutley nothing - half so much worth doing as simply messing about with computers. Simply messing !" -- Appologies to Kenneth Grahame _____________________________________________________________ Iain McVey Graduate Student Department of Chemistry Kent State University Kent, Ohio, USA imcvey@scorpio.kent.edu _________________________________________________________________ -------------------------------------------------------------------------------------------- From: David Garmer Dear Dr. Galembeck, The only reference I've seen for polarization potential calculations is M.M. Francl, J. Phys. Chem. 89, 428 (1985). I experimented with this when I was trying something else connected with electronic polarizability (J. Phys. Chem. 93, 8263 (1989). Good luck, Dave Garmer -------------------------------------------------------------------------------------------- From: henk@qsar.ritox.dgk.ruu.nl Sérgio Emanuel Galembeck writes: > >Dear Netters, > > I hear that electrostatic potentials, or its extrema, can be >used to predict the site of electrophic/nucleophilic reativities of a >molecule. Are there recent work about this topic? > > I'd like to know if there are some recent work, or pointers >about the prediction of reactivities by electronic structure parameters, >like frontier orbitals. > > > Thanks, > > Sergio Emanuel Galembeck > >-------This is added Automatically by the Software-------- >-- Original Sender Envelope Address: segalemb@usp.br >-- Original Sender From: Address: segalemb@usp.br >CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator >MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 >Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html > Check out the work Chris Cramer is doing. All of it is on the web; you can find it by following the links to the Minneapolis campus' chemistry department from the University of Minnesota's webserver: http://www.umn.edu Hope this helps =========================== Heisenberg was right! ============================ | Henk Verhaar | e-mail: henk@qsar.ritox.dgk.ruu.nl | | Research Institute of Toxicology | home: flyrod@xs4all.nl | | Environmental Toxicology Section | phone: +31 30 535338 | | Utrecht University, the Netherlands | fax: +31 30 535077 | =========================== Uncertainty happens! ============================= ===================================================================================== From segalemb@usp.br Thu Jul 4 16:58:25 1996 Received: from spider.usp.br for segalemb@usp.br by www.ccl.net (8.7.5/950822.1) id QAA14452; Thu, 4 Jul 1996 16:22:00 -0400 (EDT) Received: from galembeck.ffclrp.usp.br ([143.107.194.43]) by spider.usp.br (8.6.10/SPIDER-CCE2.0) id RAA88080 Message-ID: <31DC1AE2.29F7@usp.br> Date: Thu, 04 Jul 1996 17:26:26 -0200 From: Sergio Emanuel Galembeck Organization: Departamento de Química-FFCLRP-USP X-Mailer: Mozilla 2.01 (Win95; I) MIME-Version: 1.0 To: Computational Chemistry List Subject: Q: MOPAC, ENPART. Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear Netters, I need some references or pointers about the use of keyword ENPART on MOPAC to calculate energy of interaction between non-bonded atoms, and particulary hydrogen bonds. How this method compares with experimental results, and with other partition calculations (eg. Morokuma analysis for intermolecular interactions)? There are some methods to calculate intramolecular interactions energies for semi-empirical and ab initio methods? Thank you for all responders, Sergio Emanuel Galembeck