MM3 parameterization for the B-N dative bond

被引：7

作者：

Fisher, L ^{[1
]}

Holme, T ^{[1
]}

机构：

[1] Univ Wisconsin, Dept Chem, Milwaukee, WI 53201 USA

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 2001年 / 22卷 / 09期

关键词：

MME parameterization; B-N dative bond;

D O I：

10.1002/jcc.1054

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A number of compounds that contain the B-N dative bond have been found to exhibit intriguing physiological activities. Although there is no proven mechanism for this activity, one hypothesis is that some form of borane transfer reaction occurs. Ln this scenario, the B-N dative bond within the small molecule, putative pharmacore breaks, and the borane forms a new dative bond with a Lewis base site on some critical protein. For this hypothesis to be investigated further from a computational perspective, an improved MM3 parameter set for tetravalent B-tetravalent N bonds has been developed and is reported here. (C) 2001 John Wiley & Sons, inc.

引用

页码：913 / 922

页数：10

共 43 条

[1] MOLECULAR MECHANICS - THE MM3 FORCE-FIELD FOR ALKENES [J].