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• W2081661188 abstract "Density Functional Theory (DFT) and Quantum Theory of Atoms in Molecules (QTAIM) calculations on [NH3[Co(III)(C10-X-corrin)]–CH3]+, where the C10–H of corrin is replaced by electron-donating or –withdrawing groups, X, explore the cis influence in these vitamin B12 models. As the electron donating ability of X increases, a normal trans influence is observed: the Co–NH3 bond weakens while the Co–CH3 bond strengthens. Surprisingly, though, the Co–CH3 bond dissociation energy decreases monotonically as the Co–C bond strengthens. This is found to be a consequence of the extent of shortening of the Co–NH3 during the homolysis reaction." @default.
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• W2081661188 date "2012-10-01" @default.
• W2081661188 modified "2023-09-27" @default.
• W2081661188 title "The cis influence of the corrin in vitamin B12 models" @default.
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• W2081661188 doi "https://doi.org/10.1016/j.cplett.2012.08.061" @default.
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