A COMPARISON OF SEMIEMPIRICAL AND ABINITIO METHODS FOR THE STUDY OF STRUCTURAL FEATURES OF RELEVANCE IN CARBOHYDRATE-CHEMISTRY

被引：52

作者：

WOODS, RJ ^{[1
]}

SZAREK, WA ^{[1
]}

SMITH, VH ^{[1
]}

机构：

[1] QUEENS UNIV, DEPT CHEM, KINGSTON K7L 3N6, ONTARIO, CANADA

来源：

JOURNAL OF THE CHEMICAL SOCIETY-CHEMICAL COMMUNICATIONS | 1991年 / 05期

关键词：

D O I：

10.1039/c39910000334

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Semiempirical and ab initio molecular orbital calculations have been performed on methanediol, and indicate that the former are capable of reproducing the trends in geometries, conformational energies and proton affinities associated with the anomeric and related effects.

引用

页码：334 / 337

页数：4

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