Molecular mechanics (MM2) and conformational analysis of compounds with NCO units. Parametrization of the force field and anomeric effect
作者:
Berta Fernández,
Miguel A. Ríos,
Luís Carballeira,
期刊:
Journal of Computational Chemistry
(WILEY Available online 1991)
卷期:
Volume 12,
issue 1
页码: 78-90
ISSN:0192-8651
年代: 1991
DOI:10.1002/jcc.540120109
出版商: John Wiley&Sons, Inc.
数据来源: WILEY
摘要:
AbstractA 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
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