MOLECULAR MECHANICS (MM2) AND CONFORMATIONAL-ANALYSIS OF COMPOUNDS WITH NCO UNITS - PARAMETRIZATION OF THE FORCE-FIELD AND ANOMERIC EFFECT

被引：24

作者：

FERNANDEZ, B

RIOS, MA

CARBALLEIRA, L

机构：

[1] Dpto. Química Física, . Fac. de Química., Santiago, Avda. de las Ciencias

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 1991年 / 12卷 / 01期

关键词：

D O I：

10.1002/jcc.540120109

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A molecular mechanics force field was developed for systems bearing the N-C-O 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.

引用

页码：78 / 90

页数：13

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