From chemistry-request@www.ccl.net Tue Feb 9 05:58:29 1999 Received: from majestix.msp.univie.ac.at (majestix.msp.univie.ac.at [131.130.152.151]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id FAA29313 Tue, 9 Feb 1999 05:58:28 -0500 (EST) Received: from majestix.msp.univie.ac.at by majestix.msp.univie.ac.at via ESMTP (940816.SGI.8.6.9/940406.SGI.AUTO) for id LAA17956; Tue, 9 Feb 1999 11:58:24 +0100 Sender: andreas@majestix.msp.univie.ac.at Message-ID: <36C014D0.81C34AED@majestix.msp.univie.ac.at> Date: Tue, 09 Feb 1999 11:58:24 +0100 From: Andreas Organization: University of Vienna X-Mailer: Mozilla 4.05 [en] (X11; I; IRIX 5.3 IP22) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: Workshop on Computational Chemistry Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Work group Theoretical Chemistry within the Austrian Chemical Society PLEASE NOTE: ------------------------------------------------------------------------- Workshop on Computational Chemistry in Mariapfarr May 31 - June 2, 1999 Mariapfarr, Salzburg, Austria ------------------------------------------------------------------------- The first objective of this workshop is to disseminate knowledge about computer experiments, their connection to "real" experiments, their advantages but also their drawbacks to scientists interested in computational chemistry. Another objective is the discussion of the physical background (classical mechanics, statistical physics) and the concepts of important simulation techniques such as molecular dynamics and Monte Carlo. Finally computational details of these techniques as well as data analysis are discussed. Invited Speakers: G.G. Balint-Kurti, G.D. Billing, R. Jaquet, U. Manthe For further information see http://majestix.msp.univie.ac.at/atcc.html -- ======================================================================= _/_/ _/_/ andreas@majestix.msp.univie.ac.at = _/ _/_/ _/ andreas@phys-chemie.uni-wuerzburg.de = _/ _/_/ _/ parusel@aries.scs.uiuc.edu = _/_/ _/_/ http://majestix.msp.univie.ac.at/~andreas = = Dr. Andreas B. J. Parusel = Institute of Theoretical Chemistry and Radiation Chemistry = Althanstr. 14 A-1090 Vienna = Tel +43 1 31336 1572 Fax +43 1 31336 790 = ======================================================================= From chemistry-request@www.ccl.net Tue Feb 9 07:58:11 1999 Received: from mail.anrb.ru ([62.76.11.150]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id HAA00071 Tue, 9 Feb 1999 07:57:32 -0500 (EST) Received: from mail.anrb.ru (62.76.10.102 [62.76.10.102]) by mail.anrb.ru with SMTP (Microsoft Exchange Internet Mail Service Version 5.5.1960.3) id 127VC25R; Tue, 9 Feb 1999 18:26:14 +0500 Date: Tue, 9 Feb 1999 17:34:48 +0500 From: "Andrew B. Ryzhkov" X-Mailer: The Bat! (v1.036) S/N F16EAEA6 Reply-To: "Andrew B. Ryzhkov" Organization: IOCh Priority: Normal Message-ID: <8732.990209@anrb.ru> To: "CCL" Subject: PC GAMESS SCF Benchmark. Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear CCLers, I have did comparison between various implementations SCF method in PC GAMESS: Direct, simply Conventional and Conventional with AO integral packing. I have graphed the relation between SCF time and number of carbon atom in hydrocarbons chain, and between SCF time and number of AO integral. Also I have calculated scales for they. You can see results and diagrams on my pages: http://members.tripod.com/~RedAndr/bench/ Sincerely, Andrew. /===============================================\ | E-mail: RedAndr@anrb.ru | | RedAndr@usa.net | | WWW: http://members.tripod.com/~RedAndr | +-----------------------------------------------+ | Institute of Organic Chemistry | | Ufa Research Center | | Russian Academy of Sciences. | \===============================================/ From chemistry-request@www.ccl.net Sat Feb 6 22:34:37 1999 Received: from ccl.net (atlantis.ccl.net [192.148.249.4]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id WAA01887 Sat, 6 Feb 1999 22:34:36 -0500 (EST) Received: from mail.netchina.com.cn (mail.netchina.com.cn [202.94.1.38]) by ccl.net (8.8.6/8.8.6/OSC 1.1) with ESMTP id WAA14063 for ; Sat, 6 Feb 1999 22:34:27 -0500 (EST) Message-Id: <199902070334.WAA14063@ccl.net> Received: from default ([202.94.2.50]) by mail.netchina.com.cn (Netscape Mail Server v2.02) with SMTP id AAA13031; Sun, 7 Feb 1999 11:19:18 +0800 From: tianke Organization: tianke To: listmail ReplyTo: bjtianke@263.net Date: Sun, 07 Feb 1999 11:21:34 +0800 Subject: 情爱文学 X-Priority: 3 　　《下场》： 　　奇丑无比的我和一个妓女结了婚，我们幸福地生活 着；小时候那个让我意识到自己的丑陋的女人不期然地 出现，我报复了她；我还没有来得及结束我的报复行动 ，我的女人就出现了…… 　　《伪证》： 一个男人生硬地剥下了我的全部衣服，强行占有了 我的身体。在他强行进入的那一刹那，我的眼泪流了出 来...那个春天，三名男大学生轮奸了他们的同乡，一位 女大学生...悲剧已经发生了，他们将如何面对？悲剧 向着更为悲剧化的方向发展，是因为人性本恶，还是因 为人性的懦弱？ 　　《独自在家》： 　　妻子决定离开家几天，我可以独自一人呆在家中。 这样的时候，我能干些什么呢...我一把扑过去，将肖 红压到了身下。肖红的衣服在我的身下被一件一件地除 掉。当我把手伸向她的背后，准备除去肖红上身仅剩下 的一只胸罩时，肖红用手挡住了... 　　《凶器》： 　　一次偷情，一把匕首，这个故事里应该还有什么呢 ？ 　　...... 　　欢迎光临田柯情爱文学网\[2M<3(J[*_TL*W_J.LQ[_0T-6\T]#!RPT*SM*UQ,GMS.6AH]3: MR_O'O]#0O?C(Z[7$Q,?2N\FRQ,>CK,[2M<31V\#AP??!R[/V#0K`M"XN+L3' MN/:TNLSLHZS(_]S_*WHM6YHZS*Q]+RSJK(R]#4L;ZV\:.L MN[G*Q]+R#0K.JLC+T-2UQ,6SR/6COPT*H:&AH:&VML#7U-3:O-*AMZ.Z#0JA MH:&AQM[7T[[VMJC`Z[^JO-*\N,SLHZS.TK_)TM2VP-?4TKO(R[3TU-J\TM;0 MH:,-"M7BT?FUQ,JQNO*CK,[2Q-RXR="IRK+#M,38+BXNSM+2N[#1QLNY_C MK-7BN/:YRLK"P._3IKC#N[G3T,JRP[3$V`T*H[\-"J&AH:$N+BXN+BX-"J&A MH:&[MM.MN>+!V; Mon, 8 Feb 1999 08:53:52 +1000 Received: from BDIP-T-009-p-235-172.tmns.net.au ([139.134.235.172]) by mail2.bigpond.com (Claudes-Uncompromising-MailRouter V2.2b 3/192897); 08 Feb 1999 08:53:52 Message-ID: <002401be52ed$4345fea0$09007a81@hnlsyd8> Reply-To: "Dr Huang" From: "Dr Huang" To: "Roy Jensen" Cc: Subject: Re: Polar 3 for Windows: electrochemical simulation and data analysis Date: Mon, 8 Feb 1999 09:57:39 +1100 MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 4.72.3110.5 X-MimeOLE: Produced By Microsoft MimeOLE V4.72.3110.3 Thanks for your forward. The required dll, msvbvm60.dll, is inside simvb6-3.zip at the reference supplied on my web site: http://www.simtel.net/simtel.net/win95/dll.html ************************************************* * Dr Weiguang Huang, BS, MS, PhD, MACS * * 124 Eastern Avenue, Kingsford * * Sydney, NSW 2032, Australia * * Phone: 61 2 96620516 (h), 0413 008 019 * * email: showing@bigfoot.com, showing@fcmail.com* * http://www.bigfoot.com/~showing/ * * http://www.bigfoot.com/~VisualMath/ * ************************************************* -----Original Message----- From: Roy Jensen To: showing@fcmail.com ; showing@bigfoot.com Date: Sunday, 7 February 1999 17:49 Subject: Polar 3 for Windows: electrochemical simulation and data analysis >Dr. Weiguang HUANG > >I forwarded your post on CCL to several of my colleagues in the >position to teach electrochemistry. However the required dll, >msvbvm60.dll, is not at the reference supplied on your web site: >http://www.simtel.net/simtel.net/win95/dll.html > >I have found the file by searching YAHOO but you may want to post an >alternate location of this dll to the CCL. > >Roy Jensen > > From chemistry-request@www.ccl.net Mon Feb 8 11:35:21 1999 Received: from magnum.cooper.edu (magnum.cooper.edu [199.98.16.4]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id LAA10473 Mon, 8 Feb 1999 11:35:20 -0500 (EST) Received: from robin.cooper.edu by magnum.cooper.edu with SMTP id AA01553 (5.65c/IDA-1.4.4 for ); Mon, 8 Feb 1999 11:34:39 -0500 Received: by robin.cooper.edu (SMI-8.6/SMI-SVR4) id LAA05327; Mon, 8 Feb 1999 11:34:48 -0500 Message-Id: <199902081634.LAA05327@robin.cooper.edu> Subject: optical activity prediction: SUMMARY To: CHEMISTRY@www.ccl.net Date: Mon, 8 Feb 1999 11:34:48 -0500 (EST) From: "Prof. Robert Topper" Cc: topper@cooper.edu (TOPPER ROBERT), bove@cooper.edu (BOVE JOHN) X-Mailer: ELM [version 2.4 PL23] Mime-Version: 1.0 Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=US-ASCII Greetings to all the CCL subscribers, I'd like to thank everyone who responded to the following question about predicting the optical rotation of an enantiomer, and thence the optical activity of a mixture of enantiomers. A summary of the responses is attached. I've only included responses which directly provided information relevant to the question, but I am also grateful to those who responded but have not been included. Gratefully yours, Robert Topper ***************************************************************************** Prof. Robert Q. Topper email: topper@cooper.edu Department of Chemistry phone: (212) 353-4378 The Cooper Union fax: (212) 353-4341 51 Astor Place subway: take the 6 to Astor Place New York, NY 10003 and you're there! http://www.cooper.edu/engineering/chemechem/ ***************************************************************************** xxxxxxxxxxxxxxxxxxxxxxxxxx Original question: An organic chemist with whom I collaborate has asked me whether it is possible to predict the optical activity of a mixture of enantiomers, even semiquantitatively. (i.e., is the optical activity "big" or "small" for a given enantiomeric excess, or e.e.). My own search of the Internet has failed to turn up anything. Can anyone give us any suggestions? xxxxxxxxxxxxxxxxxxxxxxxxxx From: "Dr. Mike Gilson" I don't know how far along things are, but this topic was discussed in a recent C&E News. I am pretty sure the work came from Beratan's group at Pittsburgh. Good luck, Mike ------------------------------------------------------------------------------ Michael K. Gilson, Ph.D., M.D. Phone: (301) 738-6217 Center for Advanced Research in Biotechnology Fax: (301) 738-6255 National Institute of Standards and Technology 9600 Gudelsky Drive http://www.carb.nist.gov/carb/gilson.html Rockville, MD 20850-3479 e-mail: gilson@carb.nist.gov ------------------------------------------------------------------------------ xxxxxxxxxxxxxxxxxxxxxxxxxx From: James T Metz Robert, See Kondru, R.K. et al. JACS (1998) 120, 2204. The ab initio program DALTON was used to estimate optical activity for chiral fragments of a natural product by calculation of the electric dipole magnetic dipole polarizability tensor. Jim Metz Metz_James_T@Lilly.com xxxxxxxxxxxxxxxxxxxxxxxxxx From: "James G. Macmillan" (First of two messages) Robert, Is the question "Can you predict the rotation of a chiral molecule from it's structure?" or "Can you predict the rotation of a mixture of enantiomers?"? The first question is very difficult and I can not help you with it. I believe there are theoreticians working on the problem but I am not up on how good they have gotten in predicting rotation of chiral molecules. The second question is straight forward. The rotation of a mixture of enantiomer is given as the sum of the rotation of each enatiomer times its mole fraction. I am sure you know this. It would mean for an enantiomer with a rotation of +20 that contained 20% the other enantiomer the solution rotation would be .2 (-20) + .8 (+20) = +12. Of coarse, a 50/50 mixture would have zero rotation. .5(-20) + .5(+20) = 0. Jim > From: TOPPER ROBERT [mailto:topper@cooper.EDU] > > > Yes, the former. Or, said another way, how can you predict the > ROTATION of a particular enantiomer? (+20 and -20 in your example). > > robert > From: "James G. Macmillan" (Second of two messages) Robert, That is a tough one. The octant rules (Introduction to Organic Spectroscopy; J. B. Lambert, H. F. Shurvell, D. Lightner, and R. G. Cook; page 271- 274, Macmillan Pub. Co. 1987) allow you to make a prediction on the sign of the CD curve. These rule can also be found in C. Djerassi, Optical Rotatory Dispersion, McGraw Hill, New York, 1960. Again, these are empirical rules not theoretical based. Jim ********************************************** James G. Macmillan, Ph.D. Department of Chemistry University of Northern Iowa Cedar Falls, IA 50614-0423 Ph: (319) 273-2476 FAX: (319) 273-7127 E-mail: macmillan@uni.edu ICQ: 10405682 ******************************************** "Where good wine flows so does good conversation" xxxxxxxxxxxxxxxxxxxxxxxxxx From: Karl Irikura Hi. Have you checked recent papers by Dave Beratan? I think he has had some success, using CADPAC as the basic tool. Good luck, Karl I. ---------------------------------------------- Dr. Karl K. Irikura National Institute of Standards and Technology 100 Bureau Drive, Stop 8380 Gaithersburg, MD 20899-8380 voice: 301-975-2510 fax: 301-869-4020 e-mail: karl.irikura@nist.gov http://www.nist.gov/compchem/ ---------------------------------------------- xxxxxxxxxxxxxxxxxxxxxxxxxx From: Iraj Daizadeh Dear Professor Topper: I refer you to a recent paper from a group from U-Pitts; references for the question you pose may be addressed there. If not; the paper is still a very good read. Kondru, RK; Wipf, P; Beratan, DN. Atomic contributions to the optical rotation angle as a quantitative probe of molecular chirality. SCIENCE, 1998 DEC 18, V282 N5397:2247-2250. Best regards, Iraj. Iraj Daizadeh, Ph. D. Harvard University Department of Cellular and Molecular Biology The Biological Laboratories, Box #140 16 Divinity Avenue Cambridge, MA 02138 Phone: (617) 495-0783 (617) 495-0560 Fax: (617) 496-4313 Email: daizadeh@fas.harvard.edu xxxxxxxxxxxxxxxxxxxxxxxxxx From: cramer@pollux.chem.umn.edu (Christopher Cramer) Robert, Beratan at Pitt has published on prediction of optical rotations. Several references are on his web page (http://www.chem.pitt.edu/faculty/beratan.html) Chris Christopher J. Cramer University of Minnesota Department of Chemistry 207 Pleasant St. SE Minneapolis, MN 55455-0431 -------------------------- Phone: (612) 624-0859 || FAX: (612) 626-2006 cramer@pollux.chem.umn.edu http://pollux.chem.umn.edu/~cramer xxxxxxxxxxxxxxxxxxxxxxxxxx From: "Christoph M. Koelmel" Hi, enantiomers have opposite specific rotations (rotation angle normalized with respect to length of path light has to go through and concentration of the substance that is optically active), and if one assumes small concentrations, the rotation angle is then just proportional to the difference of the concentrations of the two enantiomers, I would think. http://www.scimedia.com/chem-ed/spec/molec/polarim.htm might be useful. A different question is how to compute the specific rotation for an enantiomer. The DALTON program site, e.g. at http://ithaka.ki.ku.dk/QC/dalton/Master.html may be a useful starting point. Cheers, Christoph xxxxxxxxxxxxxxxxxxxxxxxxxx From: Huub van Dam Hello Robert, As far as I know the optical activity of a mixture of enantiomers is just a linear interpolation of the optical activities of the pure enantiomers. Here optical activity means the amount by which the plane of polarisation of linearly polarised light is rotated by the optical active species. Another measure is related to circulardichroism. In this case the spectra of enantiomers are measured using circularly polarised light. Depending on the enantiomer and the direction of polarisation the spectra show remarkable differences. The circulardichroism spectra can be calculated by a few programs. For example Stefan Grimme has a DFT code that seems to obtain very accurate results, his webpage is at http://pcgate.thch.uni-bonn.de/tc/grimme.html you may want to look up a few of his papers. Kind regards, Huub van Dam ============================================================= Huub van Dam E-mail: h.j.j.vandam@dl.ac.uk CCLRC Daresbury Laboratory phone: +44-1925-603362 Daresbury, Warrington fax: +44-1925-603634 Cheshire, UK WA4 4AD ============================================================= xxxxxxxxxxxxxxxxxxxxxxxxxx From: "Dr. S. Shapiro" Dear Sir; There are all sorts of rules relating to the prediction of optical activity of enantiomers. Some of these you may find in Caldwell & Eyring's "The Theory of Optical Activity", though this is rather dated. From what I remember the best predictions of optical activity are in the IR range rather than, say, at the sodium D-line. For further details, please consult a brief review article in Enantiomer 1: 151-166 ('96), an article entitled "Chemical and spectroscopic methods for determining absolute configurations of chiral alcohols". Tschuess, S. Shapiro toukie@zui.unizh.ch xxxxxxxxxxxxxxxxxxxxxxxxxx From: "Frank J. Devlin" Hi Robert, Take a look at Beratan's article in Science, 282, 2247 (1998). Regards, Frank Devlin. xxxxxxxxxxxxxxxxxxxxxxxxxx From: Craig Burkhart Robert, There was an article in a recent Chemical & Engineering News (within the last month) where there was a brief about the calculation of absolute optical rotation. To my knowledge, this was the first ab initio ("ab initio" in this sense not necessarily meaning quantum chemical) prediction of optical rotation. This has been a topic that has come up, off-and-on, throughout the last few years. I have always said, "I don't know how to do that"; but it appears that it may now be possible. So rifle through your most recent C&E News magazines and you will find it (or search for it online on the ACS web site). Craig xxxxxxxxxxxxxxxxxxxxxxxxxx From: Ricardo Nunez Dear all, Our group have developed a method to calculate the optical activity from molecular geometry, I give you some references: J. Mol. Struct., vol. 354, (1995) 81-87 J. Mol. Struct., vol. 442, (1998) 135-143 J. Mol. Struct., vol. 447, (1998) 127-133 Ricardo Nunez Miguel rnunez@sorolla.eis.uva.es Departamneto de Quimica Organica ETS de Ingenieros Industriales Universidad de Valladolid Spain From chemistry-request@www.ccl.net Mon Feb 8 15:23:37 1999 Received: from carpincho.overnet.com.ar (carpincho.overnet.com.ar [200.10.96.19]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id PAA24033 Mon, 8 Feb 1999 15:23:34 -0500 (EST) Received: from nppp139.overnet.com.ar (nppp139.overnet.com.ar [200.16.162.147]) by carpincho.overnet.com.ar (8.9.1/8.9.1) with SMTP id RAA02313 for ; Mon, 8 Feb 1999 17:27:59 -0300 Message-Id: <3.0.6.16.19990208171918.2437c600@pop.overnet.com.ar> X-Sender: dfa953uo@pop.overnet.com.ar (Unverified) X-Mailer: QUALCOMM Windows Eudora Light Version 3.0.6 (16) Date: Mon, 08 Feb 1999 17:19:18 To: chemistry@www.ccl.net From: "Dr. Daniel Glossman" Subject: Bader's population analysis Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Dear netters: Is there any program which is able to calculate (separately) the sigma and pi contributions to the total electronic charge within the context of a Bader's population analysis? Thamks in advance Daniel Glossman glossman@overnet.com.ar From chemistry-request@www.ccl.net Mon Feb 8 15:28:02 1999 Received: from carpincho.overnet.com.ar (carpincho.overnet.com.ar [200.10.96.19]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id PAA24103 Mon, 8 Feb 1999 15:27:59 -0500 (EST) Received: from nppp206.overnet.com.ar (nppp206.overnet.com.ar [200.16.162.219]) by carpincho.overnet.com.ar (8.9.1/8.9.1) with SMTP id RAA02482 for ; Mon, 8 Feb 1999 17:32:39 -0300 Message-Id: <3.0.6.16.19990208172407.301707e6@pop.overnet.com.ar> X-Sender: dfa953uo@pop.overnet.com.ar (Unverified) X-Mailer: QUALCOMM Windows Eudora Light Version 3.0.6 (16) Date: Mon, 08 Feb 1999 17:24:07 To: chemistry@www.ccl.net From: "Dr. Daniel Glossman" Subject: Pop=Bonding calculation Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Dear sirs: I have been doing some G94W calculations on several molecules with the POP=Bonding keyword, but I don't know how to do an interpretation of the results and the Gaussian 94 manual is not very informative in this respect. For example, after the title "... Condensed to atoms (all electrons..." I got a symmetric matrix with diagonal elements equal to zero. 1) What do the numbers mean? 2) Where do they come from? 3) Are they related to the so called bond order analysis? 4) Are there any bibliographic references for the calculation of these numbers? After that I got the total atomic charges. These charges are different from those coming from a traditional Mulliken population analysis in that they are not summed up to the charge of the molecule under study. Again, 1) What do these charges mean? 2) What's the meaning of the summation? 3) Where do these numbers come from? 4) which are the bibliographic references? Thanks in advance for a kind consideration of this request. Best regards Dr. Daniel Glossman ***************************************************************************** Universidad Nacional de Lujan Departamento de Ciencias Basicas e-mail: glossman@overnet.com.ar Casilla de Correo 221 phone: (+54) 1 5533797 (6700) Lujan fax: (+54) 1 5539824 Republica Argentina **************************************************************************** ** From chemistry-request@www.ccl.net Mon Feb 8 15:34:05 1999 Received: from dfw-ix1.ix.netcom.com (dfw-ix1.ix.netcom.com [206.214.98.1]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id PAA24245 Mon, 8 Feb 1999 15:34:04 -0500 (EST) Received: (from smap@localhost) by dfw-ix1.ix.netcom.com (8.8.4/8.8.4) id OAA21881 for ; Mon, 8 Feb 1999 14:33:32 -0600 (CST) Received: from prt-or4-44.ix.netcom.com(207.220.33.108) by dfw-ix1.ix.netcom.com via smap (V1.3) id rma021623; Mon Feb 8 14:32:35 1999 Message-Id: <3.0.6.32.19990208122632.007ad390@popd.ix.netcom.com> X-Sender: gallaghe@popd.ix.netcom.com X-Mailer: QUALCOMM Windows Eudora Light Version 3.0.6 (32) Date: Mon, 08 Feb 1999 12:26:32 -0800 To: chemistry@www.ccl.net From: David Gallagher Subject: UK Seminar: Computer-Aided Chemistry Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" * Computer-Aided Chemistry for the Experimentalist UK Seminars: 23, 24, 25 February 1999 (10.00-13.00) - 23rd: Stockley Park, Uxbridge (London) - 24th: Univ. of Warwick Science Park, Coventry - 25th: Cambridge Science Park, Cambridge New tools that enable the chemist to calculate properties of both small and large molecules (e.g. proteins, DNA, crystals, polymers, etc.) in solution on both UNIX and Windows-based personal computers, are becoming available through recent developments in quantum mechanics (QM). The seminar will review a range of chemistry applications that can be addressed by these new tools, including prediction of physical, chemical and biological properties such as UV-visible & IR spectra, reaction pathways, thermodynamics & kinetics, non-linear optics, water solubility, vapor pressure, carcinogenicity, etc. Application of these new tools to Quantitative Structure-Property Relationships (QSPR & QSAR) will also be discussed. Recent QM algorithm developments and breakthroughs will be reviewed by guest speaker, Dr. J. J. P. Stewart (author of MOPAC). Examples of intuitive new graphical interfaces (e.g. WinMOPAC) that make these productivity tools easy to use by experimental chemists, and ideal for education, will be demonstrated. Some SW on CD will be available free to attendees. The seminars are sponsored by Fujitsu and attendance is free. If you are unable to attend, you may request the seminar proceedings packet. Details and registration from: Ms. Renee Williamson, Fujitsu Systems Limited, 2 Longwalk Road, Stockley Park, Uxbridge Middlesex, UB11 1AB. Tel 0181 606 4566, Fax 0181 606 4580, E-mail: renee@fujitsu.co.uk ==================================================================== David A. Gallagher, C. Chem. email: dgallagher@fujitsu.com From chemistry-request@www.ccl.net Tue Feb 9 16:55:49 1999 Received: from gate.bloomnet.com (gate.bloomnet.com [199.240.128.193]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id QAA26220 Tue, 9 Feb 1999 16:55:42 -0500 (EST) Received: from 6735hvz6f200 (ppp07-c.bloomnet.com [199.240.128.119]) by gate.bloomnet.com (8.8.7/8.8.7) with SMTP id PAA26967 for ; Tue, 9 Feb 1999 15:55:40 -0600 Message-ID: <36C0596B.76F2@bloomnet.com> Date: Tue, 09 Feb 1999 15:51:07 +0000 From: Shea Bergman Reply-To: PO@bloomnet.com, Box@bloomnet.com, 395@bloomnet.com, Crofton@bloomnet.com, NE@bloomnet.com, 68730@bloomnet.com Organization: River Ecosytems, Incorporated X-Mailer: Mozilla 3.01C-NNComNet (WinNT; U) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: Different molecular weights question.... Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hello, My dilemma is this: I am following a procedure that calls for 0.291 grams of Antimony Potassium Tartrate [K(SbO)*C4 H4 O6 *1/2 H2O] to be dissolved in 100 ml of water. The substance that I HAVE is Antimony Potassium Tartrate, but with a formula of (C8 H4 K2 012 Sb2 * 3 H2O). How much of the latter substance do I need to add to 100 ml of water to obtain a solution of the same concentration? For your information: The molecular weight of the first compound is 334 and the latter is 668. I know its a stupid question but it has me stumped! Any help is appreciated........SMB>