Computational modeling of ruthenium alkylidene mediated olefin metathesis - A DFT study of reaction pathways for the ring-opening cross-metathesis of norbornene with olefins

被引：25

作者：

Fomine, S ^{[1
]}

Ortega, JV ^{[1
]}

Tlenkopatchev, MA ^{[1
]}

机构：

[1] Univ Nacl Autonoma Mexico, Inst Invest Mat, Mexico City 04510, DF, Mexico

来源：

JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL | 2005年 / 236卷 / 1-2期

关键词：

computational modeling; cross-metathesis; ruthenium alkylidene; chain transfer reaction;

D O I：

10.1016/j.molcata.2005.03.039

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 chain transfer reaction pathways from ring-opened norbornene to ethylene and 1,4-dichloro-2-butene (DB) using (1,3-diphenyl-4,5-dihydroimidazol-2-ylidene) (PCy3)CI2Ru=CHPh catalyst (I) have been studied at B3LYP/LACVP** level of theory. The calculations show that compared to ethylene, DB binds less strongly to the 14 electron Ru-alkylidene catalyst to form the metallacycle. The activation energies found for both chain transfer reactions, if any, are very low making the kinetic factor to be of little importance. (c) 2005 Elsevier B.V. All rights reserved.

引用

页码：156 / 161

页数：6

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