From owner-chemistry@ccl.net Sat Jun 17 12:45:52 1995 Received: from post-ofc02.srv.cis.pitt.edu for jochen+@pitt.edu by www.ccl.net (8.6.10/930601.1506) id MAA25420; Sat, 17 Jun 1995 12:32:47 -0400 Received: from unixs2.cis.pitt.edu (jochen@unixs2.cis.pitt.edu [136.142.185.29]) by post-ofc02.srv.cis.pitt.edu with SMTP (8.6.10/cispo-2.0) ID for ; Sat, 17 Jun 1995 12:31:02 -0400 Date: Sat, 17 Jun 1995 12:31:02 -0400 (EDT) From: Jochen Kupper Subject: SUM: calculations on methyl-indoles (fwd) To: Computational Chemistry List Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Since I didn't get the whole message myself, I try to send the summary again, Jochen ---------- Forwarded message ---------- Date: Fri, 16 Jun 1995 14:38:28 -0400 (EDT) From: Jochen Kupper To: Computational Chemistry List Subject: SUM: calculations on methyl-indoles Some days ago I asked for calculations about methylsubstituded indoles. I want to thank all people which replied. These are the messages I got: From CHMORA@sn01.sncc.lsu.edu Fri Jun 16 14:32:02 1995 Date: Tue, 06 Jun 1995 20:08:57 -0600 (CST) From: CHMORA@sn01.sncc.lsu.edu To: jochen+@pitt.edu Subject: Re: CCL:1-, 3- and 5-Methyl-indole - any structural data Dear Jochen: Indole compounds is my area and I happened to have some nice papers related to your question. Try: 1) Pure and Appl. Chem. 1980, Vol. 53, pp 1525-1540 Title: Aromatic Stability of Polycyclic Compounds 2) J. Chem. Soc. Perkins Trans 2 1990, pp 1881-1884 Title: AM1 Study of a beta-Carboline Set. Part II: Pyrrole-N-Deproto- nated Species 3) J. CHem. Soc. Perkin Trabs 2 1990, pp 65-71 Title: AM1 Study of a beta-Carboline Set: Structural Properties and Potential Reactivity 4) J. Heterocyclic Chem. 1984, Vol. 21, pp 273-282 Title: Aromaticity in Bridge Heteroannulenes Hope this helps. Good luck. Sincerely, Guillermo. ------------------------------------------------------------------------------ Internet: chmora@sn01.sncc.lsu.edu From SATYAM@vms.cis.pitt.edu Fri Jun 16 14:32:12 1995 Date: Wed, 07 Jun 1995 09:03:17 -0400 (EDT) From: SATYAM@vms.cis.pitt.edu To: jochen+@pitt.edu Subject: Re: CCL:1-, 3- and 5-Methyl-indole - any structural data Please check the cummulative index in J. Mol. Struct. (Theo. Chem.) A complete list of molecules studied using ab initio theory is given there.. Thanks Satyam ------------------------------------------------------------------------------ From dave@terminus.chem.yale.edu Fri Jun 16 14:32:22 1995 Date: Tue, 13 Jun 95 18:39:42 EDT From: David Maxwell To: Jochen Kupper Subject: Re: CCL:1-, 3- and 5-Methyl-indole - any structural data I performed torsional energy calculations on 3-methyindole and 5-ethylindole at the RHF/6-31G* level. The results should appear in J. Comp. Chem. in the next few months along with numerous other torsional energy calculations. Since you are looking for the structural data, I probably could be convinced to look up the coordinates for you. -Dave Maxwell From owner-chemistry@ccl.net Sat Jun 17 13:00:53 1995 Received: from gaby.structchem.uni-essen.de for steller@structchem.uni-essen.de by www.ccl.net (8.6.10/930601.1506) id MAA25485; Sat, 17 Jun 1995 12:53:45 -0400 Received: by gaby.structchem.uni-essen.de (911016.SGI/910805.SGI) for chemistry@ccl.net id AA17553; Sat, 17 Jun 95 18:54:52 +0200 From: steller@structchem.uni-essen.de (Ingo Steller) Message-Id: <9506171654.AA17553@gaby.structchem.uni-essen.de> Subject: scale-factor for frequencies To: chemistry@ccl.net Date: Sat, 17 Jun 1995 18:54:52 +0100 (MDT) Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 461 Dear Netters, recently there have been some questions concerning scaling factors for ab initio frequencies at various levels and basis sets, respectively. We had to carry out HF and MP2 optimizations using the basis set 6-31+G(3df). Does anyone know which scaling factor might be apropiate for the HF and MP2 frequencies and zero-point energies, respectively? Thanks in advance. Andreas H. Maulitz P.S. Please mail to maulitz@structchem.uni-essen.de .