Structures, stabilities and vibrational frequencies of (AlF3)(m)center dotcenter dot center dot(H2O)(n) adducts. A density functional study

Equilibrium structures, binding energies and harmonic vibrational frequenci es of four different (AlF3)(m)...(H2O)(n) (rn = 1,2; n = 1, 2, 3) complexes including is structure models have been calculated at the DFT(B3LYP) level using the 6 - 31 + G* basis set. Several local minima and stationary point s could be identified on the potential energy surfaces. Results of the vibr ational analysis as well as the calculated bond lengths and angles are give n in detail and are critically discussed. The results demonstrate that the experimentally obtained IR spectra could be reproduced quite well even at a molecular level. This concerns solid AlF3. 3H(2)O and partially hydrated A lF3 charges as obtained by surface reaction of freshly prepared AlF3. (C) 2 000 Elsevier Science B.V, AU rights reserved.