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THEORETICAL INVESTIGATION OF THE ELECTRONIC-STRUCTURES OF MIXED-RING SANDWICH MOLECULES [M(ETA(7)-C7H7)(ETA(5)-C5H5)] (M=TI, V, NB OR TA)

KALTSOYANNIS, N; (1995) THEORETICAL INVESTIGATION OF THE ELECTRONIC-STRUCTURES OF MIXED-RING SANDWICH MOLECULES [M(ETA(7)-C7H7)(ETA(5)-C5H5)] (M=TI, V, NB OR TA). J CHEM SOC DALTON (22) 3727 - 3730.

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Abstract

Density-functional methods have been used to investigate the valence electronic structures of four mixed-ring transition-metal sandwich molecules, [M(eta(7)-C7H7)(eta(5)-C5H5)] (M = Ti, V, Nb or Ta). Close agreement with previous experimental data is obtained in all cases for the ionisation energies and localisation properties of the highest occupied molecular orbitals. The metal-cyclopentadienyl ring bonding is predominantly ionic, while the interaction of the metal with the cycloheptatrienyl ring is found to have a significant covalent component. Analysis of the composition of the highest occupied molecular orbital corresponding to the metal-cycloheptatrienyl ring bonding of [Ti(eta(7)-C7H7)(eta(5)-C5H5)], for which experimental data are not available, suggests that it is not appreciably different from that in the Group 5 molecules.

Type:Article
Title:THEORETICAL INVESTIGATION OF THE ELECTRONIC-STRUCTURES OF MIXED-RING SANDWICH MOLECULES [M(ETA(7)-C7H7)(ETA(5)-C5H5)] (M=TI, V, NB OR TA)
Keywords:CORRELATION ENERGIES, DENSITY
UCL classification:UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Chemistry

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