Photolysis of methylcobalamin: Identification of the relevant excited states involved in Co-C bond scission

Article Abstract:

Time dependent density functional theory (TD-DFT) is used to examine the relevant excited states involved in the photolysis of methylcobalamin (MeCbl). The low lying singlet and triplet excited states are 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.

Analysis, Optical properties, Density functional theory, Scission (Chemistry), Photolysis, Vitamin B12

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CO adsorption on molybdenum nitride's gama-Mo2N(100) surface: formation of N=C=O species? A density functional study

Article Abstract:

The study gives some insights into the local structural properties of the catalysts. Stoichiometric (100) surfaces containing 4-fold vacancy sites are unstable with respect to the dissociative adsorption of N2 and O2 molecules.

Science & research, Primary nonferrous metals, not elsewhere classified, Primary Smelting and Refining of Nonferrous Metal (except Copper and Aluminum), Molybdenum, Research, Usage, Chemistry, Physical and theoretical, Physical chemistry, Density-functional theory, Nitrides

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