title: Thermodynamic Calculations for Reactions Involving Hydrogen Halide Polymers, Ions, and Lewis Acid Adducts. 3. Systems Constituted from Al(3+), H(+), and Cl(-).
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 AlCl(3), AlCl(4)(-), AlCl(2)(+), HAlCl(4), HAlCl(3)(+), and ClHAlCl(4)(-). The same computational set, except for MP2/6-311+G(d,p) frequency calculations, was performed on Al(2)Cl(6) and Al(2)Cl(7)(-). For ClHAl(2)Cl(7)(-), 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. DeltaG degrees, DeltaH degrees, and DeltaS degrees 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 DeltaG degrees values obtained from all molecular orbital methods used.
authors.affiliation: Department of Chemistry, University of Regina, Regina, Saskatchewan S4S 0A2, Canada.
authors.forename: W. David
authors.initials: WD
authors.lastname: Chandler
authors.forename: Keith E.
authors.initials: KE
authors.lastname: Johnson