Quantum chemical study of complexation of trimethylaluminum with chlorine-containing solvents
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Complexation of trimethylaluminum with chlorine-containing organic solvents has been studied in an MP2/6-31G(d, tp) approximation. Trimethylaluminum can form complexes with dichloromethane and dichloroethane. For 1:1 and 2:1 complexes, the geometrical and thermodynamic parameters have been determined. For 2:1 complexes, two orientations of trimethylaluminum relative to the chloroalkane molecule are most favorable. Thermodynamic parameters of dimerization and complexation reactions have been studied for reactions of trimethylaluminum with dichloromethane and dichloroethane. For trimethylaluminum, dimerization was found to be preferable to complexation.
Keywordsquantum chemistry ab initio xxx DFT calculations trimethylaluminum complexation with chloroalkanes
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