A Quantum-Chemical Study of Isomerism
of Aluminum Halide Molecular and Ionic Complexes

V. V. Smirnov and E. V. Bondarenko

Faculty of Chemistry, Moscow State University, Moscow, 119899 Russia

Received February 19, 1996

Abstract—The AM1 and MNDO semiempirical methods were used to study 2 : 1 and 1 : 1 aluminum halide
complexes with water, dimethyl ether, and acetyl chloride. The energies of formation, the geometric parameters,
and the charge distributions of 2 : 1 molecular and 2 : 2 ionic complexes were calculated taking into account
the energy of solvation in a model solvent with = 10. The formation of complexes with ion pair structures in
medium-polarity solvents is shown to be thermodynamically favorable. According to calculation predictions,
the complexes should to a measurable extent dissociate to solvated ions under these conditions. The calculation
results are compared with available experimental data.


Pleiades Publishing home page | journal home page | top

If you have any problems with this server, contact webmaster.