科研之友
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摘要
By the methods of the Density Functional Theory and second-order Moller-Plesset perturbation theory calculations the self-association process of triisobutylaluminum AIBu(3)(i) in the temperature range of 203-403 K is studied. The effects of solvation were studied using COSMO polarized continuum salvation model. Thermodynamic parameters of AlBu3i 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 AlBu3i predominately exists as a dimer.
- 出版日期2017-7-1
