Theoretical study on the gas phase reaction mechanism of methanethiol and nitroxyl

The gas phase reaction of methanethiol and nitroxy lhave been studied computationally on the singlet potential energy surface (PES). Thermodynamic parametersfor products, H3CS and H2NO, are obtaied. Gibbs free energy and enthalpy of reaction show the production of mentioned adducts are spentanious and exothermic reaction. Also, from barrier heights and the number of transition states, we can conclude the reaction pathway for H3CS + H2NO adducts is favor.

کلیدواژه ها:

H-abstraction ، singlet state ، mechanism ، potential energy surface