Matches in SemOpenAlex for { <https://semopenalex.org/work/W2316096980> ?p ?o ?g. }
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- W2316096980 abstract "The detailed mechanism of CO-induced N–N bond cleavage of N2O mediated by molybdenum complexes leading to the nitrosyl isocyanate complex has been investigated via density functional theory (DFT) calculations at the B3LYP level. On the basis of the calculations, we proposed a new reaction mechanism of CO-induced N–N bond cleavage of N2O with an overall free energy barrier of 23.6 kcal/mol, significantly lower than that of the reaction mechanism (42.2 kcal/mol) proposed by Sita et al. The calculations also indicated that CO-induced N–N bond cleavage of N2O is competitive with oxygen atom transfer (OAT) to carbon monoxide due to the comparable free energy barriers. The metal-bound carbonyl complex obtained from OAT can be recycled to give more nitrosyl isocyanate complexes. In addition, we demonstrated why the analogous tungsten complex cannot give the nitrosyl isocyanate complex via CO-induced N–N bond cleavage of N2O. The calculations are consistent with experimental observations." @default.
- W2316096980 created "2016-06-24" @default.
- W2316096980 creator A5018002453 @default.
- W2316096980 creator A5039562095 @default.
- W2316096980 creator A5040323410 @default.
- W2316096980 creator A5078686082 @default.
- W2316096980 date "2014-04-01" @default.
- W2316096980 modified "2023-09-25" @default.
- W2316096980 title "Mechanism of Carbon Monoxide Induced N–N Bond Cleavage of Nitrous Oxide Mediated by Molybdenum Complexes: A DFT Study" @default.
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