Re-evaluation of the Mn(salen) mediated epoxidation of alkenes by means of the B3LYP*density functional

被引：27
|
作者：
Jacobsen, H
Cavallo, L
机构：
[1] KemKom, Ottawa, ON K1Y 1X1, Canada
[2] Univ Salerno, Dept Chem, I-84081 Baronissi, SA, Italy
来源：
PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2004年 / 6卷 / 13期
关键词：
D O I：
10.1039/b402188f
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 title reaction has been subjected to a density functional study utilising the newly proposed B3LYP* hybrid functional (M. Reiher, O. Salomon, and B. A. Hess, Theor. Chem. Acc., 2001, 107, 48). The results are compared to the standard approaches for pure and hybrid density functional calculations BLYP and B3LYP, respectively. The molecules considered in the present work generally constitute open shell transition metal complexes.. and it was found that the B3LYP* values are in better quantitative agreement with B3LYP values, but in better qualitative agreement with BLYP values.
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页码：3747 / 3753
页数：7
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