OP-II-3

PP-I-58THE KINETIC MODEL OF CYCLOALUMINATION REACTIONWITH OLEFINS AND ACETYLENESTikhonova M.V., Kadikova R.N., Ramazanov I.R., Gubaydullin I.M.,Lavrenteva J.S., Spivak S.I., Dzhemilev U.M.Institute of Petrochemistry and Catalysis, Russian Academy of Sciences,141, prospect Oktyabrya, Ufa, 450075, Russian Federation, tiny_daisy@mail.ruThe purpose of work is the identification of the mechanism kinetic parameters ofthe cycloalumination (CA) reaction of olefins and acetylenes olefins in the presenceof a catalyst Cp 2 Zr 2 Cl 2 .It was shown in the paper that using of mathematical modeling methods withparallel programming technologies is effective for studies of reaction mechanisms ofmetal complex catalysis [1].The study had several stages: conducting chemical experiments, developing amathematical description of the CA reaction, designing and implementation ofrelational database system of kinetic studies of the CA reaction and conducting asequential and parallel calculation using graphics processing unit (GPU).A comparative analysis of experimental and calculated data was done on thereactivity of olefinic and acetylenic compounds in the CA reaction.Temperature varied in the range from 0 to 50°, the initial catalyst concentrationranged from 0.02 to 0.06M, Et 3 Al ranged from 0.2 to 1,0M. The relative error betweenthe experimental and calculated concentration values of the CA reaction products isno more than 7%.The found activation energy values and obtained dependence of stage rates onthe reaction time showed that relative reactivity decreases for olefins in the series:Octene-1 > α-allylnaphthalene > Styrene > Allylbenzol > Norbornene >>Trimetivinylsilane, and acetylenes in the series: Octyne-1 > Phenylacetylen >>Octyne-4 > Butyl(trimethyl)acetylene > Octyl(trimetilsilin)acetylene.322