作者: Tomokazu Yasuike , Satoshi Yabushita
DOI: 10.1021/JP990093A
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摘要: The preparation of multiple-decker sandwich clusters Vn(C6H6)n+1 and their large size dependence the ionization energies have recently been reported by Kaya his co-workers (J. Phys. Chem. 1995, 99, 3053). In present paper, bonding scheme between benzene metal atoms (Ti, V, Cr) was investigated using Mayer's bond order analysis with ab initio MO calculations, it attributed mainly to delocalization dδ electrons via LUMOs molecules. Moreover, lowest most found occur from upper end orbitals, also related significant one-dimensional these electrons. proposed Huckel type treatment for frontier orbitals explains above properties very simply suggests photoabsorption band positions even thermodynamical stability one-dime...