Evaluation of theoretical functionals for structural and vibrational energy predictions on organo-rhenium(VII) oxides

The crystal structure of xylyltrioxorhenium has been determined and the applicability of the hybrid density functionals B3LYP, O3LYP, M06 and the gradient-corrected PBEPBE functional for predicting ground state geometries and vibrational energies of selected alkyl- and aryl Re(VII) trioxo compounds were evaluated. Different combinations of ECPs and basis sets (Stuttgart/Dresden 1997, LANL2DZ/LANL2TZ, 6-31G(d), 6-311 + G(d,p)) were examined. A combination of the split valence triple-ζ basis set 6-311 + G(d,p) with LANL2ZZ and O3LYP provided to be most appropriate, while BPEBPE produced inferior results.