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• W2063977238 abstract "The electronic structure of the 2 [V(OH) 5 (N 2 )] 3− complex was investigated using a semiempirical quasi-relativistic CNDO method. The environmental electron density of various symmetries was approximated by point charges localized in various axial and equatorial positions of an octahedron with C 4v or a lower symmetry. The degree of dinitrogen activation was evaluated using the π-acceptor index, the Wiberg indices and the nitrogen atom charges. The activation is supported by the positive charges at nitrogen atoms and/or negative charges at hydroxyl groups in different symmetry positions. The results obtained indicate that V(OH) 2 acts as a one-electron reductant." @default.
• W2063977238 created "2016-06-24" @default.
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• W2063977238 date "1991-03-01" @default.
• W2063977238 modified "2023-09-25" @default.
• W2063977238 title "The environmental symmetry influence on molecular nitrogen activation" @default.
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• W2063977238 doi "https://doi.org/10.1016/0166-1280(91)85285-f" @default.
• W2063977238 hasPublicationYear "1991" @default.
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