SEMIEMPIRICAL QUANTUM MECHANICAL STUDIES ON SOME HYDROGEN BONDED SYSTEMS

被引：86

作者：

HOYLAND, JR

KIER, LB

机构：

[1] Columbus Laboratories, Battelle Memorial Institute, Columbus, 43201, Ohio

来源：

THEORETICA CHIMICA ACTA | 1969年 / 15卷 / 01期

关键词：

D O I：

10.1007/BF00526461

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The CNDO/2 method is used to study the hydrogen bond strength in several representative systems. Enthalpies of hydrogen bond formation are generally predicted fairly well although some exceptions are noted. The proton-proton acceptor distances are predicted to be about 10 percent too small in all cases where comparison with experiment can be made. © 1969 Springer-Verlag.

引用

页码：1 / +

共 22 条

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