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• W2014018678 abstract "The relevant excited states involved in the photolysis of methylcobalamin (MeCbl) have been examined by means of time-dependent density functional theory (TD-DFT). The low-lying singlet and triplet excited states have been calculated along the Co−C bond at the TD-DFT/BP86/6-31g(d) level of theory in order to investigate the dissociation process of MeCbl. These calculations have shown that the photodissociation is mediated by the repulsive 3(σCo-C → σ*Co-C) triplet state. The key metastable photoproduct involved in Co−C bond photolysis was identified as an S1 state having predominantly dCo → π*corrin metal−ligand charge transfer (MLCT) character." @default.
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• W2014018678 date "2007-02-20" @default.
• W2014018678 modified "2023-10-12" @default.
• W2014018678 title "Photolysis of Methylcobalamin: Identification of the Relevant Excited States Involved in Co−C Bond Scission" @default.
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• W2014018678 doi "https://doi.org/10.1021/jp0685840" @default.
• W2014018678 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/17309292" @default.
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