Abstract
By the methods of the Density Functional Theory and second-order Moller-Plesset perturbation theory calculations the self-association process of triisobutylaluminum AlBui3 in the temperature range of 203–403 K is studied. The effects of solvation were studied using COSMO polarized continuum solvation model. Thermodynamic parameters of AlBui3 monomer and dimer were calculated and the data obtained were used to obtain their equilibrium concentrations. It has been shown for the first time that in the gas phase and non-polar solvents AlBui3 predominately exists as a dimer.
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