Abstract
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(iPr)P(Ph)N(iPr)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.