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Molecular mechanics (MM2) and conformational analysis of compounds with NCO units. Parametrization of the force field and anomeric effect
Author(s) -
Fernández Berta,
Ríos Miguel A.,
Carballeira Luís
Publication year - 1991
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.540120109
Subject(s) - parametrization (atmospheric modeling) , force field (fiction) , anomeric effect , molecular mechanics , ab initio , anomer , computational chemistry , field (mathematics) , chemistry , thermodynamics , classical mechanics , physics , mathematics , molecular dynamics , quantum mechanics , stereochemistry , pure mathematics , organic chemistry , radiative transfer
A molecular mechanics force field was developed for systems bearing the NCO unit on the basis of 6‐31G* and 4‐21G “ ab initio ” calculations with full optimization of the geometry and experimental heats of formation. The parameters used, which implicitly included the anomeric effect, provided good geometric and energetic results, both for the compounds on which the parametrization was based and for others on which the validity of the predictions was checked.