Predictions of geometries and multiplicities of the manganese-oxo intermediates in the Jacobsen epoxidation

被引：71

作者：

Strassner, T ^{[1
]}

Houk, KN ^{[1
]}

机构：

[1] Univ Calif Los Angeles, Dept Chem & Biochem, Los Angeles, CA 90095 USA

来源：

ORGANIC LETTERS | 1999年 / 1卷 / 03期

关键词：

D O I：

10.1021/ol990064i

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

[GRAPHICS] The geometries and multiplicities of models of the manganese(III)-salen catalyst and the manganese(V)-oxo intermediate in the Jacobsen epoxidation were explored with density functional theory (Becke3LYP), Mn(III) complexes are quintet ground states, while ligands influence whether quintet, triplet, or singlet states are lowest in energy for Mn(V)-oxo complexes. Geometries and multiplicities and their implications for stereoselectivity are described.

引用

页码：419 / 421

页数：3