The Journal of Physical Chemistry A

DFT study of the 1-octene metathesis reaction mechanism with WCl6/C catalytic system

D Yüksel, B Düz, F Sevin

Index: Duez, Buelent; Yueksel, Dilek; Ece, Abdulilah; Sevin, Fatma Tetrahedron Letters, 2006 , vol. 47, # 29 p. 5167 - 5170

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Citation Number: 3

Abstract

A catalytic system consisting of tungsten carbene generated from WCl6 and an atomic carbon is investigated theoretically for the metathesis of 1-octene at B3LYP/extended LANL2DZ level of DFT. The ground-state geometries and charge distributions of the

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