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

• Crystal structure of 2,6-dimethylphenyltrioxorhenium.
• DFT functionals are compared.
• ECPs LANL2DZ and Stuttgart/Dresden 1997 are compared.

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.

The crystal structure of 2,6-dimethylphenyltrioxorhenium has been determined. DFT functionals B3LYP, O3LYP, M06 and BPEBPE with different ECPs and basis sets are compared for ground state structure and vibrational energy calculation of various aryl and alkyl trioxorhenium compounds.Figure optionsDownload as PowerPoint slide