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

سال انتشار: 1396
نوع سند: مقاله کنفرانسی
زبان: انگلیسی
مشاهده: 269

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شناسه ملی سند علمی:

ISPTC20_170

تاریخ نمایه سازی: 2 تیر 1397

چکیده مقاله:

The reaction of methanethiol and nitroxylat atmospheric conditions have been studied computationally onthe singlet potential energy surface (PES). Thermodynamic parameters for adducts, H2CO and H2NSH, are obtained.Gibbs free energy and enthalpy of reaction indicate that the production of mentioned adducts are spontaneous andexothermic. Also, from thermodynamic and kinetic viewpoints, we can conclude that the reaction pathway for H2CO +H2NSH products is favour. In kinetic point of view, suitablebarrierenergies and the number of transition state cancaused the suggested pathways are possible. In thermodynamic aspect, two obtained products with large value instandard Gibbs free energies of reactions are most stable in comparison with the reactants.

نویسندگان

M HaghboustManjily

Departmentof chemistry, UniversityZanjan, P.O. Box ۴۵۳۷۱-۳۸۷۹۱, Zanjan, Iran

H Douroudgari

Departmentof chemistry, UniversityZanjan, P.O. Box ۴۵۳۷۱-۳۸۷۹۱, Zanjan, Iran

M Vahedpour

Departmentof chemistry, UniversityZanjan, P.O. Box ۴۵۳۷۱-۳۸۷۹۱, Zanjan, Iran