New light on the Co-C bond activation in B12-dependent enzymes from density functional theory

被引：45

作者：

Andruniow, T

Zgierski, MZ

Kozlowski, PM ^{[1
]}

机构：

[1] Univ Louisville, Dept Chem, Louisville, KY 40292 USA

[2] Natl Res Council Canada, Steacie Inst Mol Sci, Ottawa, ON K1A 0R6, Canada

来源：

CHEMICAL PHYSICS LETTERS | 2000年 / 331卷 / 5-6期

关键词：

D O I：

10.1016/S0009-2614(00)01211-2

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：

Density functional theory (DFT) is applied to the calculation of activation of the Co-C-R bond in models of vitamin B-12, B-[Co-III(corrin)]-R. It is shown that there is a positive correlation of the bond lengths between the Co atom and the two axial ligands, B and R. The electron donation from axial ligands to the cobalt atom either by electron donating substituents or by a properly oriented external electric field caused by external electric charges is argued to be the main trigger for the activation of the Co-C-R bond. (C) 2000 Elsevier Science B.V. All rights reserved.

引用

页码：509 / 512

页数：4

共 22 条

[1] A MOLECULAR-ORBITAL EVALUATION OF POSSIBLE FACTORS AFFECTING THE HOMOLYTIC ACTIVATION OF COENZYME-B12 [J].