Thermodynamic Calculations for Reactions Involving Hydrogen Halide Polymers, Ions, and Lewis Acid Adducts. 3. Systems Constituted from Al3+, H+, and Cl-

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Abstract
Semiempirical (MNDO, AM1 and PM3), ab initio (HF/3-21+G(d,p), MP2/3-21+G(d,p), HF/6-311+G(d,p), and MP2/6-311+G(d,p)), and density functional (BVWN/3-21+G(d,p) and BVWN/6-311+G(d,p)) energy minimization and frequency calculations have been carried out on AlCl3, AlCl4-, AlCl2+, HAlCl4, HAlCl3+, and ClHAlCl4-. The same computational set, except for MP2/6-311+G(d,p) frequency calculations, was performed on Al2Cl6 and Al2Cl7-. For ClHAl2Cl7-, only semiempirical calculations, as well as Hartree−Fock and BVWN optimizations using the 3-21+G(d,p) and 6-311+G(d,p) basis sets, were carried out along with Hartree−Fock frequency determinations. ΔG°, ΔH°, and ΔS° values have been calculated for a number of reactions involving these species along with a variety of ions derived from HCl. Thermodynamic data and equilibrium constants at 298 K are presented for 22 reactions using calculations at the best level, along with a comparison of ΔG° values obtained from all molecular orbital methods used.

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