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

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 qu...

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Veröffentlicht in:	Journal of computational chemistry 1983-09, Vol.4 (3), p.399-403
Hauptverfasser:	Allinger, Norman L., Flanagan, Heather L.
Format:	Artikel
Sprache:	eng
Schlagworte:	Atomic and molecular physics Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Electronic structure of atoms, molecules and their ions: theory Exact sciences and technology Physics Semi-empirical and empirical calculations (differential overlap, hückel, ppp methods, etc.)
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Beschreibung
Zusammenfassung:	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.
ISSN:	0192-8651 1096-987X
DOI:	10.1002/jcc.540040315