|
L. Yu. Ustynyuk, D. V. Besedin , I. E. Nifant’ev, E. A. Fushman, Yu. A. Ustynyuk, V. V. Lunin
Catalytic Reactions of hydrocarbons promoted by
COordinatively unsaturated compounds of Zr AND Ti Density Functional Theory
Study
Abstract
The manuscrtipt reprezents
the review of a series of publications by authors devoted to the number of
homogeneous and heterogeneous catalytic reactions, their mechanisms and energy
characteristics. These reactions are
promoted by coordinatively unsaturated compounds of Ti and Zr and proceed with
C–C and C–H bonds cleavage and/or formation in hydrocarbon chain (ethylene,
styrene and butadiene-1,3 polymerization reaction, hydrogenolysis and
hydroisomerization of linear and branched alkanes, and isotope exchange in
alkanes). High level quantum chemical method (DFT, PBE functional, gauss type
TZ2p basis sets, original PRIRODA program) was applied for all the catalytic
systems under the study. Active site nature and structure, detailed mechanisms
and energy profile of reaction of substrate with catalytic particle are under
consideration. Our data were compared
with the results of both experimental and theoretical contributions of other
authors.
Copyright (C) Chemistry Dept., Moscow State University, 2002
|
|
