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Moscow University Chemistry Bulletin Vol. 50, No. 6, P. 428 (2009)
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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.
Moscow University Chemistry Bulletin.
2009, Vol. 50, No. 6, P. 428
   

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