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A molecular mechanics treatment of the anomeric effect
Author(s) -
NørskovLauritsen Leif,
Allinger Norman L.
Publication year - 1984
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540050408
Subject(s) - anomeric effect , molecular mechanics , ab initio , bond length , computational chemistry , molecular geometry , molecule , function (biology) , chemistry , physics , materials science , molecular dynamics , quantum mechanics , evolutionary biology , biology
The tendency of CO bond lengths to change as a function of the torsional angles at an acetal carbon has been included in a new version of the molecular mechanics program MM 2(82), based on the observed behavior of molecules of this class as indicated by ab initio calculations and experimental structural data. The experimental geometries and energies are reasonably well reproduced.