From chm6@midway.uchicago.edu Fri Jul 23 19:00:01 1993 Date: Sat, 24 Jul 93 00:00:01 CDT From: "charles h martin" Message-Id: <9307240500.AA21888@midway.uchicago.edu> To: chemistry@ccl.net Subject: request info for enol/keto tautomer calcs Dear Netters, A freind of mine asked me to help him perform so ab initio calulations to detemine and rationalize the relative stabilities of enol/keto tautomers of heterocyclic compounds. Beforereinventing the wheel, so to speak, I would like to have some information regarding what others have tried. For example, a number of related applications appear in the book "Ab Initio Molecular Orbital Theory" by Pople and others (John-Wiley & Sons, 1986) in the section "Proton-Transfer a and Related Reactions." I would appreciate it if some of you could provide me with other, related examples of similar problems. (I will summarize if there is a demand) Thanks Chuck Martin ================================================================== Charles H. Martin email: chm6@quads.uchicago.edu U.S. snail: c/o Freed Group The James Franck Institute and The Department of Chemistry The University of Chicago 5640 South Ellis Avenue Chicago, Illinois 60637 Work: (312) 702-3457 Fax: (312) 702-5863 ================================================================== From CUNDARIT@MSUVX1.MEMST.EDU Wed Jul 24 04:54:24 1993 Date: 24 Jul 1993 10:54:24 -0600 (CST) From: CUNDARIT@memstvx1.memst.edu Subject: Re: Modeling of Lanthanide Solutions and Complexes To: nauss@ucmodl.che.uc.EDU Message-Id: <01H0X1YC4W5E90NISL@MSUVX1.MEMST.EDU> Hi Jeff, Several years back (sorry, I am out of town and don't have the ref handy) Ben Hay published a paper in Inorg. Chem. on the modification of MM2 to handle the lanthanides. Ben got quite excellent results using this approach; he focused mainly on aquo and nitrato complexes. Our group has done small amount of work using MM to predict the structure of Schiff base complexes. Initial results look quite promising. We've used Macromodel and Chem3D+ for these initial results. With Macromodel, we treated the metal-ligand bond as cmpletely electrostatic (if this approx is true for any family of the elements, it is the lanthanides) and then proceeded to modify the charge on the lanthanide (to model some covalency) to see how this would affect the geometry. A charge of +2.5 worked best, as I recall. This work is a small part of a collaboration we have with Shaun Sommerer (PSU-Erie) and his folks in lanthanide chemistry; it is due to be published as part of theory+expt paper. One of your colleagues, Jeanette Krause, did the X-tal work. Hope this helps. I would be interested in what elese you learn and your results since MM and Ln's we will be pursuing quite vigorously in the near future. Tom Cundari Assistant Professor Dept. of Chemistry Memphis State University Memphis, TN 38152 From raman@bioc01.uthscsa.edu Sat Jul 24 06:38:20 1993 From: raman@bioc01.uthscsa.edu (C.S.RAMAN) Message-Id: <9307241638.AA09054@bioc01.uthscsa.edu> Subject: Privatizing Internet... To: chemistry@ccl.net Date: Sat, 24 Jul 1993 11:38:20 -0500 (CDT) Dear Netters: Although the following message has no direct bearing to Computational Chemistry, it does affect our capabilities to communicate in the future about our professional needs (Jan - I hope this is ok?). As many of you may know there is a push to privatize the Internet and charge per connect time and/or per bit transmitted. Congress has scheduled hearings on the subject. If you have an opinion on the subject, the following message might be of interest: Here is the abbreviated version of a longer message I received. All internet users should probably drop our Congress a line. Cheers -raman *********************************************************************** SUBJECT: Congress hearings on the future of the INTERNET On July 26 at 9:30AM EDT, the Subcommittee on Telecommunications and Finance of the U.S. House of Representatives will hold the first Congressional Hearing ever held over a computer network.... One of the primary points that we are hoping to demonstrate is the diversity and size of the Internet. We have therefore established an electronic mail address by which people on the Internet can communicate with the Subcommittee before and during the hearing: congress@town.hall.org We encourage you to send your comments on what the role of government should be in the information age to this address. Your comments to this address will be made part of the public record of the hearing. Feel free to carry on a dialogue with others on a mailing list, cc'ing the e-mail address. Your cards and letters to congress@town.hall.org will help demonstrate that there are people who use the Internet as part of their personal and professional lives. We encourage you to send comments on the role of government in cyberspace, on what role cyberspace should play in government (e.g., whether government data be made available on the Internet), on how the Internet should be built and financed, on how you use the Internet, and on any other topic you feel is appropriate. This is your chance to show the U.S. Congress that there is a constituency that cares about this global infrastructure. If you would like to communicate with a human being about the hearing, you may send your comments and questions to: hearing-info@town.hall.org -- C.S.Raman raman@bioc01.uthscsa.edu - Internet UNIX Programming & Administration 70412.2354@compuserve.com - CIS SPARC & SGI Systems raman@hermes.chpc.utexas.edu - CHPC Department of Biochemistry craman@launchpad.unc.edu UTHSCSA 7703 Floyd Curl Dr. (210) 567-6623 [Tel] San Antonio, TX 78284-7760 (210) 567-6595 [Fax] ****************************************************************************** If a man's wit be wandering, let him study the Mathematics -Francis Bacon ******************************************************************************