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- W1963676052 abstract "Using density functional theory, it is shown that, in addition to the metal-dicarbonyl complexes, M(CO)2 (M = Li or Al), where two CO molecules are bonded to the metal atom, there exists another structure, a ketenic carbanionic isomer, in which extensive chemical modification of the carbonyl groups occurs. The ketenic species are calculated to be bound, but less stable than the M(CO)2 counterparts. The transition structure has also been localized for the MC2O2 ↔ M(CO)2 processes. The charge transfer from metal to ligand is 0.92 and 0.77 e− for ketenic forms Li and AlC2O2, respectively. From a topological analysis of the charge density, it is shown that for both Li and Al-ketenic species the CC bond should be characterized as covalent and the CO bond next to the metal is found to be less covalent than the second CO one." @default.
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- W1963676052 date "1998-06-01" @default.
- W1963676052 modified "2023-10-18" @default.
- W1963676052 title "Theoretical study of ketenic carbanionic species MC2O2 (M = Li or Al)" @default.
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- W1963676052 doi "https://doi.org/10.1016/s0166-1280(98)00095-5" @default.
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