From chemistry-request@www.ccl.net Fri Oct 23 04:57:53 1998 Received: from news.uni-kl.de (mmdf@news.uni-kl.de [131.246.137.51]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id EAA22405 Fri, 23 Oct 1998 04:57:42 -0400 (EDT) Received: from iris1.chemie.uni-kl.de ( iris1.chemie.uni-kl.de [131.246.9.107] ) by news.uni-kl.de id aa22834 for ; 23 Oct 98 10:58 MESZ Received: from oktarin by iris1.chemie.uni-kl.de via SMTP (940816.SGI.8.6.9/940406.SGI.AUTO) for id KAA13249; Fri, 23 Oct 1998 10:57:25 +0200 Received: from localhost by oktarin with smtp (Smail3.1.28.1 #7) id m0zWd2D-00005yC; Fri, 23 Oct 98 09:57 CET Date: Fri, 23 Oct 1998 09:57:25 +0100 (CET) From: Stefan Konietzny To: "Comp. Chem. List" Subject: 17 electron complex Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello everyone, i have a question on the accuracy of DFT (B3Lyp) calculations on 17 (dublett) electron transition metal complexes. Everything went extremely fine. Convergence was fine (SCF and structure). Can i believe my results or is it always recommended to do MCSCF on such systems? I tried to do a single point CAS(3,4) and it looks like it never comes to an end; so i dont want to do an optimization on the MCSCF level. Any suggestions or references? Stefan. !!!!! reply to: konietz@chemie.uni-kl.de !!!!! finger or talk request: konietz@oktarin.chemie.uni-kl.de **************************************************************** * Stefan Konietzny * *--------------------------------------------------------------* *Fachbereich Chemie, AK Frank | Dept. of Chemistry * *Universitaet Kaiserslautern | University of Kaiserslautern * *Erwin-Schroedingerstr. | Erwin-Schroedingerstr. * *67663 Kaiserslautern | D-67663 Kaiserslautern * *0631/205-2964 (62) | +49-631/205-2964 (62) * **************************************************************** From chemistry-request@www.ccl.net Fri Oct 23 05:28:51 1998 Received: from hate.oslo.sintef.no (root@hate.oslo.sintef.no [128.39.216.23]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id FAA22571 Fri, 23 Oct 1998 05:28:49 -0400 (EDT) From: Ole.Swang@chem.sintef.no Received: from chpc660 (chpc-66.si.sintef.no [128.39.218.66]) by hate.oslo.sintef.no (8.8.5/8.8.5) with SMTP id LAA22498 for ; Fri, 23 Oct 1998 11:28:48 +0200 (METDST) Message-Id: <3.0.3.32.19981023112847.009499d0@mail.oslo.sintef.no> X-Sender: ole@mail.oslo.sintef.no X-Mailer: QUALCOMM Windows Eudora Pro Version 3.0.3 (32) Date: Fri, 23 Oct 1998 11:28:47 +0200 To: CHEMISTRY@www.ccl.net Subject: Materials builder Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Dear fellow computational chemists, I am looking for software for building solid-state structures, ie. building a unit cell and visualizing the extended structure. MSI sells this kind of software, are there any others, commercial or not? Any information is appreciated. I will summarize if asked. Thanks in advance, Ole Swang ------------------------------------------------------------------- Ole Swang Research Scientist, Dr. Scient. ------------------------------------------------------------------- SINTEF Applied Chemistry, Dept. of Hydrocarbon Process Chemistry P. O. Box 124 Blindern, N-0314 Oslo, Norway Phone: +47 22 06 74 29 Fax: +47 22 06 73 50 Email: ole.swang@chem.sintef.no URL: http://www.sintef.no/units/chem/catalysis_oslo/ole.html ----------------- .-.. .- ..--- .- --.. ------------------------- From chemistry-request@www.ccl.net Fri Oct 23 11:40:37 1998 Received: from mx03.uni-tuebingen.de (root@mx03.uni-tuebingen.de [134.2.3.13]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id LAA28025 Fri, 23 Oct 1998 11:40:34 -0400 (EDT) Received: from dionysos.pharm.chemie.uni-tuebingen.de (dionysos.pharm.chemie.uni-tuebingen.de [134.2.68.22]) by mx03.uni-tuebingen.de (8.8.8/8.8.8) with SMTP id RAA31697 for ; Fri, 23 Oct 1998 17:40:29 +0200 Date: Fri, 23 Oct 1998 17:40:29 +0200 Message-Id: <199810231540.RAA31697@mx03.uni-tuebingen.de> X-Sender: cpcmu01@cpcmu01.mail.uni-tuebingen.de X-Mailer: Windows Eudora Light Version 1.5.2 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@www.ccl.net From: Inge Muszynski Subject: SUMMARY: bioisosterism Dear CCL'lers, Concerning the alignment of the bioisosteric groups ester and 1,2,4-oxadiazole I got the following answers/references: A.M. MacLeod, R. Baker, S.B. Freedman, S. Patel, K.J. Merchant, M. Roe and J. Saunders. Synthesis and Muscarinic Activities of 1,2,4-Thiadiazoles. J.Med.Chem., 33, 2052-2059 (1990). B.S. Orlek, F.E. Blaney, F. Brown, M.S.G. Clark, M.S. Hadley, J. Hatcher, G.J. Riley, H.E. Rosenberg, H.J. Wadsworth and P. Wyman. Comparison of Azabicyclic Esters and Oxadiazoles as Ligands for the Muscarinic Receptor. J.Med.Chem., 34, 2726-2735 (1991). J. Saunders, M. Cassidy, S.B. Freedman, E.A. Harley, L.L. Iversen, C. Kneen, A.M. MacLeod, K.J. Merchant, R.J. Snow and R. Baker. Novel Quinuclidine-Based Ligands for the Muscarinic Chilinergic receptor. J.Med.Chem., 33, 1128-1138 (1990). G.A. Showell, T.L. Gibbons, C.O. Kneen, A.M. MacLeod, K. Merchant, J. Saunders, S.B. Freedman, S. Patel and R. Baker. Tetrahydropyridyloxadiazoles: Semirigid Muscarinic Ligands. J.Med.Chem., 34, 1086-1094 (1991). Bioisosterism: A Rational Approach in Drug Design. GeorgeA.Patani and Edmond J.LaVoie. Chem Rev 1996, 96, 3147-3176. Review: Similarities in bioanalogous structural transformation patterns among various bioactive compound series. Toshio Fujita, Biosci.Biotech.Biochem.,60(4),557-566,1996 There will soon have been published a work on bioisosterism that mentions 1,2,4-oxadiazoles; it'll be on www.ijc.com, Heterocyclic w-carboxylate biosiosteres as AMPA receptor agonists. From chemistry-request@www.ccl.net Fri Oct 23 13:48:08 1998 Received: from cornelius.INS.CWRU.Edu (root@cornelius.INS.CWRU.Edu [129.22.8.216]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id NAA06045 Fri, 23 Oct 1998 13:48:03 -0400 (EDT) Received: from po.cwru.edu (chem51374.CHEM.CWRU.Edu [129.22.200.174]) by cornelius.INS.CWRU.Edu with ESMTP (8.8.8+cwru/CWRU-3.4) id NAA25493; Fri, 23 Oct 1998 13:47:57 -0400 (EDT) (from hxt10@po.cwru.edu for ) Message-ID: <3630D013.DE28F0CE@po.cwru.edu> Date: Fri, 23 Oct 1998 13:50:59 -0500 From: "Hui-Hsu (Gavin) Tsai" X-Mailer: Mozilla 4.05 [en] (Win95; I) MIME-Version: 1.0 To: CHEMISTRY@www.ccl.net Subject: HBFF/SVD fot fitting FF constants problem Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear all, I try to use Hessian biased singular value decomposition (HBFF/SVD) method to optimize the potential form and Force Field constants to perform the vibration frequency calculations of some medium size molecules. This method is based on singular value decomposition (SVD) of Jacobian which is the partial derivatives in force(F) and Hessian(H) with respect to FF parameters (geometry (c) and force constants (k) ). The Jacobian matrix has four main componets [ dF/dc, dF/dk ] [ dH/dc, dH/dk], with [dH/dc,dH/dk] being much smaller than [ dF/dc, dF/dk]. My question is as below: Because of the different magnitudes of the components of the Jacobian matrix, the step change for the carestian coordinates is acceptable, but is very SMALL for the force contsnts. I multiplied the step change of force constants by a scaling factor, but it is not very efficient because of their different magnitudes ( e.g. stretching force constants >> bending force constants >> cross term force constants). Is there any suggestions on how to nondimensitionize this Jacobian Matrix? Any suggestions will be welcomed and appreciated. Gavin Tsai From chemistry-request@www.ccl.net Fri Oct 23 16:36:24 1998 Received: from mailc.surrey.ac.uk (mailc.surrey.ac.uk [131.227.100.12]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id QAA10293 Fri, 23 Oct 1998 16:36:23 -0400 (EDT) Received: from pc146 (actually host pc146.chem.surrey.ac.uk) by mailc.surrey.ac.uk with SMTP-external (PP); Fri, 23 Oct 1998 21:36:07 +0100 Message-Id: <3.0.1.32.19981023214002.0090a3c0@pop.surrey.ac.uk> X-Sender: chp1jv@pop.surrey.ac.uk X-Mailer: Windows Eudora Light Version 3.0.1 (32) Date: Fri, 23 Oct 1998 21:40:02 +0100 To: chemistry@www.ccl.net From: Jose Villanueva Subject: Ks of Polynuclear Complexes... Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Dear Friends, I am using a macro of excel to determine the stability constants of a organic ligand with mercury in organic solvents (CH3CN...) I get the concentration of the metal (Hg) using a suitable electrode and the ligand is in a microburette. My complex is formed following the next equations: 2M + L = M2L K1 M2L + L = ML K2 I obtained a "good values" using the average number of ligands bound to each metal ion n = Lt-[L]/Mt it means that i had to replace [L] with [M] provided for my electrode... The problem is: I am not sure of my results are valid, may somebody help me? there are specific methods or software (free) in order to make this calculations? Thank You in advance, Jose Villanueva chp1jv@surrey.ac.uk From chemistry-request@www.ccl.net Thu Oct 22 09:21:53 1998 Received: from guomai.sh.cn ([202.96.206.71]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id JAA14723 Thu, 22 Oct 1998 09:21:27 -0400 (EDT) Received: from guomai.sh.cn ([210.74.230.44]) by guomai.sh.cn (8.9.1/8.9.1) with ESMTP id VAA12583 for ; Thu, 22 Oct 1998 21:18:23 +0800 (CST) Message-ID: <362F3148.277FD3E1@guomai.sh.cn> Date: Thu, 22 Oct 1998 21:21:12 +0800 From: Yubo Fan Reply-To: yubofan@guomai.sh.cn Organization: Department of Chemistry, Fudan University X-Mailer: Mozilla 4.03 [en] (Win95; I) MIME-Version: 1.0 To: CHEMISTRY@www.ccl.net Subject: Ab Initio Molecular Orbital Theory / 1998 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi, everyone: I have seen a message about a new book named Ab Initio Molecular Orbital Theory by John A. Pople at el, 1998. I have searched the book the web for several hours but failed to find it. I want buy it. Could you please tell me how can I get it as soon as possible. Thank you very much. Y. Fan -- ============================================================= Yubo Fan Email: yubofan@guomai.sh.cn Organic Synthesis Lab The Department of Chemistry Fudan University Phone: 8621-65648139 No. 220 Handan Road Fax: 8621-65641740 Shanghai, 200433 P. R. China =============================================================