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A Kinetic Model for Selective Ethene Trimerization to 1‐Hexene by a Novel Chromium Catalyst System
Author(s) -
Müller Wolfgang,
Wöhl Anina,
Peitz Stephan,
Peulecke Normen,
Aluri Bhaskar R.,
Müller Bernd H.,
Heller Detlef,
Rosenthal Uwe,
AlHazmi Mohammed H.,
Mosa Fuad M.
Publication year - 2010
Publication title -
chemcatchem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.497
H-Index - 106
eISSN - 1867-3899
pISSN - 1867-3880
DOI - 10.1002/cctc.201000052
Subject(s) - 1 hexene , catalysis , chromium , kinetic energy , hexene , chemistry , materials science , photochemistry , ethylene , organic chemistry , physics , quantum mechanics
A numerical model for the kinetics of the selective trimerization of ethene to 1‐hexene has been developed on the basis of mechanistic investigations and extensive experimental parameter studies. The reaction is catalyzed by a homogeneous catalyst system, comprising the chromium source [CrCl 3 (thf) 3 ], a Ph 2 PN( i Pr)P(Ph)N( i Pr)H ligand, and triethylaluminum as activator. The kinetic model is designed as a tool for laboratory data evaluation, design and planning of meaningful experiments in the multidimensional parameter space, and parameter identification, and, moreover, it includes all features needed to eventually facilitate the transfer of the laboratory results into the technical environment. In particular, the model is designed to deliver the intrinsic chemical kinetics of the homogeneous catalytic system and to rule out any undetected influence of phase‐transfer limitations. Key kinetic parameters are determined by fitting the numerical simulations to the experimental results. In general, the model calculations and experimental data are in excellent agreement. In conjunction with mechanistic investigations, the model helps to elucidate the complex reaction network.