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The geometric and electronic structures of a series of hypothetical compounds of the types CpM(C13H9N) and (CO)3M(C13H9N) (M = first row transition metal and C13H9N = 7,8-benzoquinoline) have been investigated by means of density functional theory (DFT). The benzoquinoline ligand can bind to the metal through η1–η6 coordination modes, adopting structures of types a, b and c, in agreement with the electron count and the nature of the metal. In the investigated species, the most favored closed-shell count is 18-MVE, except for the Ti and V models which prefer the open-shell 16-MVE configuration. This study has shown the difference in the coordination ability of this heteropolycyclic ligand and coordination of the inner C6 ring is less favored than the outer C6 and C5N rings, in agreement with the π-electron density localization. |
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