THEORETICAL-STUDY OF SOME NITRILES - INTRAMOLECULAR HYDROGEN-BONDS AND ANOMERIC EFFECT

被引：7

作者：

FERNANDEZ, B

VAZQUEZ, SA

RIOS, MA

机构：

[1] Departamento de Quimica Física, Facultad de Quínica, Santiago de Compostela

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 1992年 / 13卷 / 06期

关键词：

D O I：

10.1002/jcc.540130607

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

An ab initio study of 3-chloro-, 3-hydroxy-, 3-mercapto-, and 3-amino-propanenitrile and 4-chloro-butanenitrile was carried out at several levels of theory. The calculated stabilities and geometrical trends are interpreted in terms of the effects of intramolecular hydrogen bonds and anomeric interactions, and compared with available experimental data.

引用

页码：722 / 729

页数：8

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