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Isotope effects in molecular mechanics (MM2). Calculations deuterium compounds

✍ Scribed by Norman L. Allinger; Heather L. Flanagan

Publisher: John Wiley and Sons
Year: 1983
Tongue: English
Weight: 459 KB
Volume: 4
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540040315

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✦ Synopsis

Abstract

Parameters have been derived so as to enable the inclusion of deuterium in the MM2 molecular mechanics force field. Several compounds were studied and the results are compared with experiment. The results are never qualitatively wrong, but the accuracy ranges from excellent to only fair. They are quite good for hydrocarbons, but less so for ketones.

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