From chemistry-request@server.ccl.net Sat Jun 17 11:35:30 2000 Received: from franklin.unet.maine.edu (franklin.unet.maine.edu [130.111.39.64]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA13116 for ; Sat, 17 Jun 2000 11:35:30 -0400 Received: from adamantane (adamantane.umeche.maine.edu [130.111.58.229]) by franklin.unet.maine.edu (8.9.3/8.9.3) with SMTP id LAA11685 for ; Sat, 17 Jun 2000 11:35:16 -0400 Message-Id: <3.0.6.32.20000617113753.007fe8e0@maine.edu> X-Sender: rcfort@maine.edu X-Mailer: QUALCOMM Windows Eudora Light Version 3.0.6 (32) Date: Sat, 17 Jun 2000 11:37:53 -0400 To: chemistry@ccl.net From: "Ray Fort Jr." Subject: Re: CCL:DX In-Reply-To: References: <3949E229.EBFE7DE8@chemistry.upatras.gr> Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" At 08:22 PM 6/16/00 -0400, you wrote: >On Fri, 16 Jun 2000, Demetrios Xenides wrote: >> Does anybody know where could I find geometrical feutures (bond lengths, >> angles) for adamantane (C10H16)? > >Can't you just use cyclohexane geometries multiple times? > >-- >Rick Venable =====\ |=| "Eschew Obfuscation" No, you can't use cyclohexane multiple times. Cyclohexane angles are widened a bit, about 111.5 degrees. Adamantane angles can't widen. Some references to X-ray and electron diffraction stuff, a bit old, but... Gazz. Chem. Ital., 75, 246 (1945) Helv. Chim Acta, 28, 1233 (1945) J. Am. Chem. Soc., 70, 1497 (1948) J. Phys. Chem., 71, 2379 (1967) J. Am. Chem. Soc., 90, 74 (1968) J. Chem. Soc., A, 1116 (1968) Chem. Comm., 716 (1970) Chem. Comm., 1499 (1971) Ray Fort Jr. Voice: (207)-581-1180 Department of Chemistry FAX: (207)-581-1191 University of Maine E-mail: rcfort@maine.maine.edu Orono, ME 04469 Web: oldblue.umeche.maine.edu/fort.html From chemistry-request@server.ccl.net Sat Jun 17 12:50:31 2000 Received: from deimos.cber.nih.gov (deimos.cber.nih.gov [128.231.52.2]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id MAA13404 for ; Sat, 17 Jun 2000 12:50:30 -0400 Received: from localhost by deimos.cber.nih.gov with SMTP (1.37.109.14/16.2) id AA299550398; Sat, 17 Jun 2000 12:46:38 -0400 Date: Sat, 17 Jun 2000 12:46:38 -0400 (EDT) From: Rick Venable To: "Ray Fort Jr." Cc: chemistry@ccl.net Subject: Re: CCL:DX In-Reply-To: <3.0.6.32.20000617113753.007fe8e0@maine.edu> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Sat, 17 Jun 2000, Ray Fort Jr. wrote: > At 08:22 PM 6/16/00 -0400, you wrote: > >On Fri, 16 Jun 2000, Demetrios Xenides wrote: > >> Does anybody know where could I find geometrical feutures (bond lengths, > >> angles) for adamantane (C10H16)? > >Can't you just use cyclohexane geometries multiple times? > > > >-- > >Rick Venable =====\ |=| "Eschew Obfuscation" > No, you can't use cyclohexane multiple times. Cyclohexane angles are > widened a bit, about 111.5 degrees. Adamantane angles can't widen. It depends on the goal-- it would work for creating an intial geometry, prior to e.g. minimization in an MM potential. It is not suitable for exact comparison to experiment. However, refs to published geometries are always the best :) -- Rick Venable =====\ |=| "Eschew Obfuscation" FDA/CBER Biophysics Lab |____/ |=| Bethesda, MD U.S.A. | \ / |=| ( Not an official statement or Rick_Venable@nih.gov | \ / |=| position of the FDA; for that, rvenable@speakeasy.org \/ |=| see http://www.fda.gov )