Journal of Organic Chemistry p. 4472 - 4478 (2009)
Update date:2022-09-26
Topics:
Li, Xin
Deng, Hui
Zhu, Xiao-Qing
Wang, Xiaoxiao
Liang, Hao
Cheng, Jin-Pei
(Chemical Equation Presented) The first set of experimentally determined C-NO bond homolytic and heterolytic dissociation enthalpies in solution is derived by using direct titration calorimetry combined with appropriate electrode potentials through thermodynamic cycles. The homolytic bond dissociation energy scale (BDEs) of the corresponding C-NO bonds in the gas phase was also calculated at the MP2/6-311+G**//B3LYP/6-31G* level and BP86/6-31G*//B3LYP/6-31G* level of theory for the purpose of comparison. The C-NO and S-NO bond thermodynamic parameters were used to predict the trend of NO transfer from C-nitroso substrates to thiols in acetonitrile solution.
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