| Title
| - Structure and Bonding in a Series of Neutral and Cationic Transition Metal−Benzene η6Complexes [M(η6-C6H6)]n+ (M = Ti, V, Cr, Fe, Co, Ni, and Cu). Correlation of ChargeTransfer with the Bathochromic Shift of the E1 Ring Vibration
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| Abstract
| - Geometries and bonding energies have been calculated at the B3LYP/3-21G** and B3LYP/DZVP2 levels ina series of [M(η6-C6H6)]n+ complexes where M = Ti, Cr, Co (n = 0), V (n = 3), Fe (n = 0, 2), Ni (n = 0,2, 4), and Cu (n = 1) with C6v or near C6v symmetry. Metal−benzene bonding is discussed on the basis ofMO perturbation schemes. A correlation between the total benzene charge and the frequency shift of the E1ring vibration (experimentally at 1483 cm-1 for isolated benzene) is evidenced, allowing interpretation ofexperimental data.
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