INTERACTION OF MOLECULES WITH MOLYBDENUM DISULPHIDE CATALYSTS: AN EXPERIMENTAL AND MOLECULAR GRAPHICS STUDY. ISOPRENE

被引：8

作者：

Drew, M. G. B. ^{[1
]}

Edmondson, S. J. ^{[1
]}

Forsyth, G. A. ^{[1
]}

Hobson, R. J. ^{[1
]}

Mitchell, P. C. H. ^{[1
]}

机构：

[1] Univ Reading, Dept Chem, Reading RG6 2AD, Berks, England

来源：

CATALYSIS TODAY | 1988年 / 2卷 / 05期

关键词：

D O I：

10.1016/0920-5861(88)85027-2

中图分类号：

O69 [应用化学];

学科分类号：

081704 ;

摘要：

The interaction of isoprene with molybdenum disulphide has been studied by computer-assisted modelling of the binding of the molecule at active sites Possible structures of intermediate-active-sitec omplexes were evaluated by the method of molecular mechanics. For isoprene hydrogenation the preferred catalytic sites, according to energy minimisation calculations, proved to be corner molybdenum atoms having threefold unsaturation. This conclusion agrees with deductions from experimental studies of isoprene hydrogenation. The modelling studies are valuable for revealing the steric relationships between active sites and substrate molecules, for calculating the most likely structures, and for revealing non-bonded interactions.

引用

页码：633 / 641

页数：9

共 10 条

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