3 years ago

A DFT Investigation of Substituent Effects on Carbon Dioxide Fixation: by a Low-Coordinate Cobalt (I) Complex

A DFT Investigation of Substituent Effects on Carbon Dioxide Fixation: by a Low-Coordinate Cobalt (I) Complex
CO2 fixation barriers are central to identifying catalysts for the reaction of carbon dioxide and C-H bonds to form carboxylic acids. The Co(I) complexes (Xdab)Co(Me) (dab = 1,4-bis(2,6-diisopropylphenyl)-1,4-diaza-2,3-butadiene where X = H, Me, OH, and NO2) mediate the formation of acetic acid from carbon dioxide (CO2) and methane. The stationary point geometries reveal agostic interactions involving the methyl groups of the acetate intermediates. The model catalysts are selective for carboxylic acid formation over that of methyl formate, and acetic acid is increasingly favored by increasing the electron withdrawing ability of the Xdab ligand.

Publisher URL: www.sciencedirect.com/science

DOI: S2210271X17304590

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