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Molecular mechanics parameterization: Bond lengths and angles for nitrogen and phosphorus containing compounds

✍ Scribed by Joseph M. Leonard; William P. Ashman

Publisher: John Wiley and Sons
Year: 1990
Tongue: English
Weight: 556 KB
Volume: 11
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540110807

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✦ Synopsis

Molecular mechanics provides an excellent means of generating reasonable chemical structures in a short amount of time. Using a classical representation, a molecule can be partitioned into a collection of n-fold atomic interactions, each with an associated force constant. In order for a calculation to proceed, all of the required force constants must be known. This article presents a method of rapidly determining the values for missing parameters using appropriately scaled quantum chemical techniques.

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