From reinert@VAX.MPIZ-KOELN.MPG.d400.de Tue Mar 15 03:41:29 1994 Received: from ixgate02.dfnrelay.d400.de for reinert@VAX.MPIZ-KOELN.MPG.d400.de by www.ccl.net (8.6.4/930601.1506) id DAA19385; Tue, 15 Mar 1994 03:34:19 -0500 From: X400-Received: by mta d400relay in /PRMD=dfnrelay/ADMD=d400/C=de/; Relayed; Tue, 15 Mar 1994 09:34:05 +0100 X400-Received: by /PRMD=MPG/ADMD=D400/C=DE/; Relayed; Tue, 15 Mar 1994 11:36:16 +0100 Date: Tue, 15 Mar 1994 11:36:16 +0100 X400-Originator: reinert@VAX.MPIZ-KOELN.MPG.d400.de X400-Recipients: non-disclosure:; X400-MTS-Identifier: [/PRMD=MPG/ADMD=D400/C=DE/;940315093616] X400-Content-Type: P2-1984 (2) Content-Identifier: 12 Conversion: Prohibited Alternate-Recipient: Allowed Message-ID: <12*/S=reinert/OU=VAX/O=MPIZ-KOELN/PRMD=MPG/ADMD=d400/C=de/@MHS> To: chemistry@ccl.net Subject: RE: YETI Contact for Yeti is: Dr. Angelo Vedani Biographics Laboratory Swiss Institute for Alternatives to Animal Testing Aeschstrasse 14 CH-4107 Ettingen, Switzerland E-Mail: vedani@czheth5a.bitnet Good Luck Peter Reinert From DURRAN@chem.surrey.ac.uk Tue Mar 15 06:41:34 1994 Received: from sun2.nsfnet-relay.ac.uk for DURRAN@chem.surrey.ac.uk by www.ccl.net (8.6.4/930601.1506) id FAA20002; Tue, 15 Mar 1994 05:55:48 -0500 Via: uk.ac.surrey; Tue, 15 Mar 1994 10:51:04 +0000 Via: central.surrey.ac.uk; Tue, 15 Mar 94 10:22:46 GMT Received: from chemcharon.chem.surrey.ac.uk by central.surrey.ac.uk with SMTP (1.37.109.8/16.2) id AA29284; Tue, 15 Mar 1994 10:22:42 GMT Received: From CHEMISTRY-1/WORKQUEUE by chemcharon.chem.surrey.ac.uk via Charon-4.0-VROOM with IPX id 100.940315102354.256; 15 Mar 94 10:29:26 +500 Message-Id: To: chemistry@ccl.net From: Michael Organization: Chemistry Department, Uni of Surrey Date: Tue, 15 Mar 1994 10:23:42 GMT Subject: IGLO program Priority: normal X-Mailer: WinPMail v1.0 (R1) Hi all, Does anybody have any information about the IGLO program for calculating chemical shielding (i.e. cost, availability etc). Mike. (durran@chem.surrey.ac.uk) From simkin@chemres.tn.cornell.edu Tue Mar 15 13:41:41 1994 Received: from chemres.tn.cornell.edu for simkin@chemres.tn.cornell.edu by www.ccl.net (8.6.4/930601.1506) id NAA23406; Tue, 15 Mar 1994 13:21:03 -0500 Message-Id: <199403151821.NAA23406@www.ccl.net> Received: by chemres.tn.cornell.edu (16.6/15.6) id AA15115; Tue, 15 Mar 94 13:21:12 -0500 From: boris simkin Subject: AROMATICITY and ANTIAROMATICITY To: CHEMISTRY@ccl.net Date: Tue, 15 Mar 94 13:21:12 EST Mailer: Elm [revision: 66.25] JOHN WILEY and SONS announces... AROMATICITY and ANTIAROMATICITY Electronic and Structural Aspects by V. Minkin, M. Glukhovtsev & B. Simkin The concept of aromaticity is vital in theoretical chemistry. Its versatility and usefulness for the systematization and prediction of peculiarities of structure and reactivity of organic compounds are well proven. Recent years have seen a virtual explosion in the development of various criteria of aromaticity and in theoretical work aimed at gaining a deeper insight into the origins of this phenomenon. This work critically analyzes the different approaches to the quantitative description of aromaticity, according to principal physical criteria, scope and limitations. Unlike earlier works on the subject, AROMATICITY and ANTIAROMATICITY emphasizes the role modern THEORETICAL and COMPUTIONAL chemistry has played in the development of the concept and its expansion into new branches of chemistry such as ORGANOMETALLIC and CLUSTER structures, compounds withTHREE-DIMENSIONAL structures and SATURATED compounds. Written for specialists and graduate students in PHYSICAL, ORGANIC and ORGANOMETALLIC chemistry, this work clarifies definitions, criteria, theoretical background and recent development and applications. The book... Helps chemists integrate the results of calculations on molecules and ions into the general body of chemical knowledge Includes important experimental observations on aromatic structures and behavior Provides an extensive bibliography covering the literature up through 1992 and end-of chapter references, presenting readers with all the sources necessary for further research. TABLE OF CONTENTS Chapter 1. INTRODUCTION Chapter 2. CRITERIA OF AROMATICITY AND ANTIAROMATICITY 2.1. Demands on these criteria 2.2. Energetic criteria 2.3. Structural criteria 2.4. Magnetic criteria 2.5. Other criteria of aromaticity and antiaromaticity 2.6. Interrelation between various types of aromaticity indices Chapter 3. DELOCALIZATION MODES AND ELECTRON-COUNT RULES 3.1. Aromaticity types stemming from the ribbon delocalization in a cyclic system with planar or distorted planar geometry of a ring 3.2. Aromaticity types due to surface delocalization 3.3. Volume delocalization 3.4. Electron-count rules, the Huckel rule Chapter 4. ANNULENES, MONOCYCLIC CONJUGATED IONS AND ANNULENOANNULENES 4.1. Annulenes 4.2. Monocyclic aromatic and antiaromatic ions Chapter 5. HETEROAROMATICITY 5.1. General trends observed in the change of the aromatic character due to heterosubstitution 5.2. Heterocyclic analogs of annulenes and monocyclic conjugated ions 5.3. Nitrogen and phosphorus analogs of annulenes and monocyclic conjugated ions 5.4. Aromaticity concept in chemistry of heavier group 14 elements (the analogs of carbon) Chapter 6. HOMOAROMATICITY 6.1. General Outline 6.2. Qualitative Approach 6.3. Homoaromatic Cations 6.4. Does Homoaromaticity Take Place for Anions? 6.5. Can Neutral Molecules Manifest Homoaromaticity? Chapter 7. sigma-AROMATICITY 7.1. sigma-Delocalization and sigma-Conjugation 7.2. sigma-Aromaticity Chapter 8. IN-PLANE AND RADIAL AROMATICITY Chapter 9. THREE-DIMENSIONAL AROMATICITY 9.1. Resonance energies of polyhedral organometallics 9.2. Pyramidal organic molecules and ions 9.3. Sandwich and bipyramidal structures 9.4. Three-dimensional aromaticity and electron counting in clusters Chapter 10. SPHERICAL AROMATICITY Chapter 11. IS THE PHYSICAL NATURE OF ARTOMATICITY KNOWN? April 1994 366pp. $79.95 ------------------------------ORDER FORM-------------------------------- To order, fill out the coupon and mail to Wiley-Interscience, John Wiley Sons, Inc., Attn.: Erika Perzi, 10th Floor, 605 Third Avenue, New York, NY 10158 Please send me ___ copy(ies) of Aromaticity and Antiaromaticity by V.Minkin, M. Glukhovtsev and B. Simkin, (Order #: 1-59382-6) Price: $79.95, plus local sales tax, postage and handling If I decide not to keep the book, I"ll return it within the 15-day trial period without further obligation. [ ] Ship and Bill (valid in USA only) SAVE: Enclose payment now and Wiley pays shipping and handling [ ] Payment enclosed [ ]Charge my____Mastercard___VISA____AMEX Card #_____________________Expiration Date_ Signature__________________________________ NAME:_______________________________AFFILIATION_________________ ADDRESS:___________________________CITY/STATE/ZIP:__________________ (Prices subject to change without notice and higher outside the USA) To order by phone: Call TOLL-FREE: 1-800-CALL-WILEY In Canada, call 1-800-263-1590 From news@nntp-server.caltech.edu Tue Mar 15 14:41:47 1994 Received: from piccolo.cco.caltech.edu for news@nntp-server.caltech.edu by www.ccl.net (8.6.4/930601.1506) id NAA23585; Tue, 15 Mar 1994 13:41:57 -0500 Received: from gap.cco.caltech.edu by piccolo.cco.caltech.edu with SMTP (8.6.7/DEI:4.41) id KAA14851; Tue, 15 Mar 1994 10:41:54 -0800 Received: by gap.cco.caltech.edu (4.1/DEI:4.41) id AA27037; Tue, 15 Mar 94 10:41:42 PST To: mlist-chemistry@nntp-server.caltech.edu Path: nntp-server.caltech.edu!rpm From: rpm@bach.wag.caltech.edu (Richard P. Muller) Newsgroups: mlist.chemistry Subject: SUMMARY: Symbolic Math in Quantum Chemistry Date: 15 Mar 94 10:41:46 Organization: Materials Simulations Center Lines: 89 Distribution: mlist Message-Id: Nntp-Posting-Host: bach.wag.caltech.edu SUMMARY: Symbolic Math in Quantum Chemistry I recently posted a query about the use of symbolic math programs such as Mathematica or Maple to teach Quantum Chemistry. Here is a summary of the responses I got: ***FTP Sites*** Maple: 1. Maple shared library: internet # Internet address Location Directory 129.97.140.58 daisy.uwaterloo.edu Waterloo maple 193.93.2.54 ftp.inria.fr France lang/maple 192.16.184.250 canb.can.nl Netherlands pub/maple-ftplib 129.132.101.33 neptune.inf.ethz.ch Zurich maple 2. archive.umich.edu:/pub/physics/maple Mathematica: 1. yoda.physics.unc.edu 2. mathsource.wri.com 3. archive.umich.edu:/pub/physics/mathematica ***Books*** "Mathematica for the Sciences" R. E. Crandall, "Quantum Methods with Mathematica" J. M. Feagin ***Program*** Journal of Chemistry Education Software (haven't checked this one out yet). ***Other Sources*** 1. J. Cizek, F. Vinette, and J. Paldus, "Diagrammatic Approach to the Calculation of the Lower Bounds using Optimized Inner Projection. Application of the Cyclic Polyene Model", Proceedings of the Symposium on Many-Body Methods in Quantum Chemistry, Springer-Verlag, Berlin, Ed. by U. Kaldor, (1988). 2. J. Cizek, F. Vinette, and J. Paldus, "Explicit Algebraic Form of Coupled Cluster Equations for the PPP Model of Benzene with an Approximate Inclusion of Triexcited Clusters:, Int. J. of Quantum Chem. 38, p.831 (1990). 3. F. Vinette and J. Cizek, "The Use of Symbolic Computation in Solving Some Non-Relativistic Quantum Mechanical Problems, "Proceedings of the International Symposium on Symbolic and Algebraic Computation", Ed. by P. Gianni, G. Goos and J. Hatmanis, Springer-Verlag, Rome, Italy, (1988). 4. T.C. Scott, J.F. Babb, A. Dalgarno and John D. Morgan III, "The Calculation of Exchange Forces: General Results and Specific Models", J. Chem. Phys. 99, p. 2841, (1993). 5. T.C. Scott, A. Dalgarno and J.D. Morgan III, "On the Exchange Energy of H2+ Calculated from Polarization Perturbation Theory and the Holstein-Herring Method", Phys. Rev. Lett. 67, pp.1419-1422, (1991). 6. T.C. Scott, R.A. Moore, G.J. Fee, M.B. Monagan and E.R. Vrscay, "Perturbative Solutions of Quantum Mechanical problems by Symbolic Computation", J. Comp. Phys., 87, pp.366-395, (1990). 7. T.C. Scott, M.B. Monagan, G.J. Fee and R. Corless, "Some Applications of Maple Symbolic Computation to Mathematical, Scientific and Engineering Problems", Selection of the Proceedings of the 13th IMACS Congress, Ed. by E.N. Houstis and J.R. Rice, Elsevier Science, (1992). 8. T.C. Scott, R.A. Moore, M.B. Monagan, and G.J. Fee, "Applications of Symbolic Computation to Relativistic Quantum Mechanics", Les Editions du CNRS, Proceedings of the International Workshop on Software Engineering, Artificial Intelligence and Expert Systems for High Energy and Nuclear Physics (IN2P3), edited by D. Perret-Gallix and W. Wojcik, (Conference held in Lyons), pp. 611-618, (1990). 9. T.C. Scott, R.A. Moore, G.J. Fee, M.B. Monagan, G. Labahn, and K.O. Geddes, Perturbative Solutions of Quantum Mechanical Problems by Symbolic Computation: A Review, Int. J. Mod. Phys. C, 1, pp. 53-76, (Invitation from World Scientific Publ.), (1990). -- -Rick --------------------------------------------------------------------- Richard P. Muller rpm@wag.caltech.edu Beckman Institute 139-74 (818) 395-2722 Office California Institute of Technology (818) 568-9484 Home Pasadena, California 91125 (818) 585-0918 FAX From epw@ppco.com Tue Mar 15 15:43:03 1994 Received: from ppco.com for epw@ppco.com by www.ccl.net (8.6.4/930601.1506) id OAA24179; Tue, 15 Mar 1994 14:41:46 -0500 Received: from epwpc (epwpc.ppco.com) by ppco.com (4.1/SMI-4.1) id AA11351; Tue, 15 Mar 94 13:41:21 CST Message-Id: <9403151941.AA11351@ppco.com> X-Sender: epw@charon.ppco.com Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Tue, 15 Mar 1994 13:39:58 +0000 To: del@ppco.com, gdp@ppco.com, pkd@ppco.com, epw@ppco.com, chemistry@ccl.net From: epw@ppco.com (Dr. Eric P. Wallis) Subject: Crystal Coordinates for Xanthum Gum X-Mailer: Dear Netters, I am looking for reference or a data file for the crystal coordinates for Xanthum gum (Xanthomonas campestris)or an isolated strand in the helical conformation. Any help would be appreciated. Thanks in advance. Eric Wallis *************************************************************** * Dr. Eric P. Wallis * * Computational Chemistry * * Phillips Petroleum Company Office (918)-661-7956 * * 331A PL PRC FAX: (918) 662-1097 * * Bartlesville, OK 74004 email: epw@ppco.com * *************************************************************** From YQIN@aardvark.ucs.uoknor.edu Tue Mar 15 16:41:38 1994 Received: from aardvark.ucs.uoknor.edu for YQIN@aardvark.ucs.uoknor.edu by www.ccl.net (8.6.4/930601.1506) id PAA25017; Tue, 15 Mar 1994 15:44:35 -0500 From: Message-Id: <199403152044.PAA25017@www.ccl.net> Date: Tue, 15 Mar 94 14:44 CST Subject: Is any way to get hyperfine coupling constants by g92/DFT To: chemistry@ccl.net X-VMS-To: IN%"chemistry@ccl.net" Dear Netters: Is any simple way to get hyperfine coupling constant from g92/DFT ? I noticed that some semi-emperical program like CNDO and INDO is capable to do such job ( see J. Am Chem Sco. 90, 4201, 1968 by J. A. Pople and co-workers), but I could not find such command in the g92 manu. Any suggestions or comments will be a great help. Thank you very much in advance. Please replay to yqin@aardvark.ucs.uoknor.edu With my best regards yuli qin From ABULJAN%UCANORTE.BITNET@phem3.acs.ohio-state.edu Tue Mar 15 20:41:41 1994 Received: from phem3 for ABULJAN%UCANORTE.BITNET@phem3.acs.ohio-state.edu by www.ccl.net (8.6.4/930601.1506) id UAA26477; Tue, 15 Mar 1994 20:39:13 -0500 From: Received: from UCHCECVM.cec.uchile.cl (MAILER@UCHCECVM) by phem3.acs.ohio-state.edu (PMDF V4.2-13 #3557) id <01HA0IXPO9CW8Y53Q0@phem3.acs.ohio-state.edu>; Tue, 15 Mar 1994 20:39:03 EST Received: from UCANORTE.BITNET (ABULJAN) by UCHCECVM.cec.uchile.cl (Mailer R2.08) with BSMTP id 6714; Tue, 15 Mar 94 21:23:17 EST Date: Tue Mar 15 20:04:21 1994 Subject: EH parameters for solids To: chemistry@oscsunb.ccl.net Reply-to: ABULJAN%UCANORTE.BITNET@phem3.acs.ohio-state.edu Message-id: <01HA0IXR896Y8Y53Q0@phem3.acs.ohio-state.edu> Content-transfer-encoding: 7BIT Dear Netters! Presently, we are attempting to determine the electronic structure (band structure, DOS, COOP, etc) of solid state compounds syntetized and characterized in our laboratory (MCuFeX2, M=Li,Na,K,Cs,Rb and X=S,Se,Te) using extended Huckel tight-binding method (EHMACC package) However, we have several doubts about the way of choosing orbital parameters (Hii, Slater exponents). We has nearly reproduced the band structure of (Mn2P2)-2 determined by Dr. R. Hoffmann ("Solids and Surfaces, R. Hoffmann, VCH Publishers, 1988, p.60), using the orbital parameters of Mn given in the Alvarez's Tables: Hss = -7.5 exp s = 1.80 Hpp = -3.8 exp p = 1.80 Hdd = -8.7 exp d1 = 5.15 c1 = 0.514 exp d2 = 1.70 c2 = 0.693 However, we attempted to improve our results using the orbital parameters given by Kematics and Myers for the Mn in a MnAl alloy (Inorg.Chem, (1992), p.3568-3572), but the band structure obtained has no similarity with the Hoffmann's band structure for the (Mn2P2)-2. Our question are the following: -What are the criteria for choosing the orbital parameters for elements in a EH-tight-binding calculation? If someone have any insinuation or comments about possible orbital parameters for our solid state compounds, you are welcome to give us. A last thing. I'm intrigued because this list are dominated by the molecular quantum chemist and almost no posting about solid state quantum chemistry. In advence, I appreciate and thank for your comments and helps. ANTONIO BULJAN H Dept. of Chemistry Universidad Catolica del Norte abuljan@ucanorte.bitnet abuljan@socompa.cecun.ucn.cl