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• W1992912606 endingPage "2470" @default.
• W1992912606 startingPage "2464" @default.
• W1992912606 abstract "Density functional theory (DFT) calculations on cubane-type metal-sulfido clusters MIr(3)S(4) ligating N(2) (M = V, Cr, Mn, Fe, Co, Ni, Cu, Mo, Ru, and W) have been performed for the proposal of new clusters that can highly activate N(2) beyond the RuIr(3)S(4) cluster prepared by Mizobe and co-workers [Angew. Chem. Int. Ed. 2007, 46, 5431]. The degree of N(2) activation in the metal-N(2) complexes was evaluated based on the N-N bond distance and vibrational frequency and the gross atomic charge on N(2). The degree of N(2) activation strongly depends on the metal atoms at the N(2)-binding site, and the MoIr(3)S(4) and WIr(3)S(4) clusters exhibit significant N(2)-activation ability. The reactivity of the MIr(3)S(4)-N(2) complexes (M = Ru, Mo, and W) with a proton donor (lutidinium) has been discussed from a kinetic aspect by exploring a possible reaction pathway of proton transfer. The protonation of the Ru-N(2) complex would not occur due to a very high-activation barrier and to an instability of the Ru-NNH(+) complex, which is consistent with our present experimental result that the Ru-N(2) complex has not been protonated at room temperature. On the other hand, the protonation of the Mo-N(2) and W-N(2) complexes would proceed smoothly from DFT criteria. The result of calculations indicates that the Mo and W clusters are best suited for the protonation of N(2), which is the first step toward nitrogen fixation." @default.
• W1992912606 created "2016-06-24" @default.
• W1992912606 creator A5008539128 @default.
• W1992912606 creator A5014309869 @default.
• W1992912606 creator A5017560208 @default.
• W1992912606 creator A5060339714 @default.
• W1992912606 creator A5069936893 @default.
• W1992912606 date "2010-02-02" @default.
• W1992912606 modified "2023-10-01" @default.
• W1992912606 title "Theoretical Study on Activation and Protonation of Dinitrogen on Cubane-Type MIr₃S₄ Clusters (M = V, Cr, Mn, Fe, Co, Ni, Cu, Mo, Ru, and W)" @default.
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• W1992912606 doi "https://doi.org/10.1021/ic902414n" @default.
• W1992912606 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/20121233" @default.

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