From M.Langoor -A_T- ams.chem.ruu.nl Thu Dec 7 05:36:15 1995 Received: from ams.chem.ruu.nl for M.Langoor -x- at -x- ams.chem.ruu.nl by www.ccl.net (8.6.10/950822.1) id FAA07377; Thu, 7 Dec 1995 05:36:13 -0500 Received: from [131.211.60.238] by ams.chem.ruu.nl with SMTP (Apple Internet Mail Server 1.0); Thu, 7 Dec 1995 11:35:59 +0100 X-Sender: M.Langoor: at :ams.chem.ruu.nl (Unverified) Message-Id: To: chemistry $#at#$ www.ccl.net From: M.Langoor |-at-| ams.chem.ruu.nl (Marcel Langoor) Subject: CCL:H-bond accuracies within MM3 Date: Thu, 7 Dec 1995 11:35:59 +0100 Dear netters, I'm using MM3(92) to calculate conformations of compounds with intramolecular hydrogen bonds. From the resulting (energy-minimized) structures I obtain parameters like e.g. d(H...X) and <(X-H...X), i.e. the distance between donor- and acceptor-atom and the often used "hydrogen bond angle", respectively. My question is: What are the accuracies in the above mentioned parameters ? (Are we talking about 0.01 or 0.1 Angstrom ? and 1 or 10 degrees ?) Please respond if somebody has any ideas about this topic or perhaps literature references on it. If there is enough interest I will send a summary to the net. Thanking you in advance. Marcel --------------------------------------------------- Marcel H. Langoor Utrecht University Dept. of Analytical Molecular Spectrometry Section IR/Raman P.O. Box 80083 3508 TB Utrecht phone +31 30 2536811 fax +31 30 2518219 e-mail: m.langoor%!at!%ams.chem.ruu.nl ---------------------------------------------------