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Journal of Structural Chemistry

2011 year, number 1

A quantum chemical study of self-association of HAlBu AND ClAlBu

E. Y. Pankratyev1, S. L. Khursan2, T. V. Tyumkina3, L. M. Khalilov4
Keywords: di-iso-butylaluminum hydride, di-iso-butylaluminum chloride, self-association, equilibrium, quantum chemistry, ab initio and DFT simulation
Pages: 33-40


The self-association of di-iso-butylaluminum hydride and di-iso-butylaluminum chloride is studied at the level of density functional theory and second order Möller-Plesset perturbation theory. Thermodynamic parameters of the monomeric, dimeric, trimeric, and tetrameric forms of HAlBu and ClAlBu in a range of 203 K to 373 K are calculated. The energy of solvation is taken into account by the COSMO polarized continuum model. Based on the obtained results the equilibrium concentrations of the associated forms of organoaluminum compounds (OACs) are calculated, which agree with the experimental data. So, at room temperature the dimeric or trimeric forms of OACs are dominant in the gas phase and non-polar solvents; the tetrameric form is present, while the concentration of the monomeric form is negligibly low and decreases with decreasing temperature or diluting.