DFT investigation of the 1-octene metathesis reaction mechanism with the Phobcat precatalyst

被引：8

作者：

Marx, Frans T. I. ^{[1
]}

Jordaan, Johan H. L. ^{[1
]}

Vosloo, Hermanus C. M. ^{[1
]}

机构：

[1] North West Univ, Catalysis & Synth Res Grp, Chem Resource Beneficiat Focus Area, ZA-2520 Potchefstroom, South Africa

来源：

JOURNAL OF MOLECULAR MODELING | 2009年 / 15卷 / 11期

基金：

新加坡国家研究基金会;

关键词：

Alkene metathesis; DFT; Grubbs; 1; Molecular modeling; Phobcat; RING-CLOSING METATHESIS; N-HETEROCYCLIC CARBENES; RUTHENIUM-ALKYLIDENE COMPLEXES; CATALYZED OLEFIN METATHESIS; IMIDAZOLIN-2-YLIDENE LIGANDS; ENYNE METATHESIS; NATURAL-PRODUCTS; ISOMERIZATION; MOLECULES; RCM;

D O I：

10.1007/s00894-009-0513-2

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

The productive self-metathesis reaction of 1-octene in the presence of the Phobcat precatalyst [RuCl2(Phoban-Cy)(2)(=CHPh)] using density functional theory was investigated and compared to the Grubbs 1 precatalyst [RuCl2(PCy3)(2)(=CHPh)]. At the GGA-PW91/DNP level, the geometry optimization of all the participating species and the PES scans of the various activation and catalytic cycles in the dissociative mechanism were performed. The formation of the catalytically active heptylidene species is kinetically and thermodynamically favored, while the formation of trans-tetradecene is thermodynamically favored.

引用

收藏

页码：1371 / 1381

页数：11

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