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• W2952508151 abstract "The structure and bonding in [M2O7]n- anions of the early transition metals V, Nb, Ta, Mo, and W have been investigated by density-functional methods. Several molecular conformations have been tested in geometry optimizations, and systems with a linear M−O−M bridge have been the only structures obtained for V, Nb, and Ta, and the most stable configurations for Mo and W. Molecular-orbital analysis has indicated that multiple bonds are formed between the metal and both bridging (Ob) and terminal (Ot) oxygen atoms. However, it has been found that M−Ob interactions are characterized by bond lengths and bond orders that are typical of a single M−O bond. The results from population analysis (Mulliken charges and Mayer bond indices) have suggested that the repulsive interactions between the ends of the molecules may be a more important structural factor in determining the configuration of the bridge than M−Ob π bonding is." @default.
• W2952508151 created "2019-06-27" @default.
• W2952508151 creator A5053766347 @default.
• W2952508151 creator A5069332108 @default.
• W2952508151 date "2001-06-28" @default.
• W2952508151 modified "2023-10-17" @default.
• W2952508151 title "Structure and Bonding in Dinuclear Oxoanions of V, Nb, Ta, Mo, and W" @default.
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• W2952508151 doi "https://doi.org/10.1021/jp010894p" @default.
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