The intriguing modeling of cis-trans selectivity in ruthenium-catalyzed olefin metathesis

被引：28

作者：

Bahri-Laleh, Naeimeh ^{[1
,2
]}

Credendino, Raffaele ^{[1
]}

Cavallo, Luigi ^{[1
]}

机构：

[1] Univ Salerno, MoLNaC, Dipartimento Chim, I-84084 Fisciano, SA, Italy

[2] IPPI, Polymerizat Engn Dept, Tehran, Iran

来源：

BEILSTEIN JOURNAL OF ORGANIC CHEMISTRY | 2011年 / 7卷

基金：

美国国家科学基金会;

关键词：

cis-trans selectivity; cross metathesis; DFT calculations; olefin metathesis; Ru-catalyst; CROSS-METATHESIS; ACID DERIVATIVES; DENSITY; EXCHANGE; COMPLEXES; ETHYLENE; THERMOCHEMISTRY; INSIGHTS; SETS;

D O I：

10.3762/bjoc.7.7

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

In this study we have investigated computationally the origin of the cis-trans selectivity in the Ru-catalyzed cross metathesis (CM) of a prototype monosubstituted olefin, i.e., propene. Our calculations suggest that the origin of the preferential formation of trans-olefins is in the product release step, which prevents the initially formed cis-olefin from escaping the metal, and returns it to the reaction pool until the trans-olefin is formed.

引用

页码：40 / 45

页数：6

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