A Quantum Chemistry Study of Self-association of HAlBui2 and ClAlBui2статья
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Дата последнего поиска статьи во внешних источниках: 1 июля 2014 г.
Аннотация: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 2 i and ClAlBu 2 i 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.