AB-INITIO MO STUDY OF THE MOLECULAR-STRUCTURE, VIBRATIONAL FREQUENCIES AND BOND-DISSOCIATION ENERGY OF BIS(2,4-PENTANEDIONATO-O,O')OXOVANADIUM(IV)

The equilibrium structure, harmonic vibrational frequencies, dipole mo ment derivatives and the dissociation energy of the title VO(acac)(2) complex have been investigated using ab initio effective core potentia l and all-electron calculations. In accordance with experimental data, the calculations, performed at the Hartree-Fock (HF) level of theory, indicate a pyramidal C-2V arrangement of the molecule with optimized geometrical parameters in very good agreement with experimental values . The simple HF treatment consistently reproduces the experimental IR features, both in terms of energy and intensity, thus allowing a compl ete, unambiguous assignment. The VO-(acac)(2) bond dissociation energy has been evaluated by single-point MP2 calculations at the HF optimal geometry and is in satisfactory agreement with the experimental value .