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

عنوان به زبان ديگر

پديدآورندگان

Haghdoust Manjily Marjan marjanhaghdust@yahoo.com University of Zanjan , Douroudgari Hamed marjanhaghdust@yahoo.com University of Zanjan

تعداد صفحه

4

كليدواژه

H , abstraction , singlet state , mechanism , potential energy surface.

سال انتشار

1396

عنوان كنفرانس

چهارمين كنفرانس بين المللي نوآوري هاي اخير در شيمي و مهندسي شيمي

زبان مدرك

انگليسي

چكيده فارسي

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.

چكيده لاتين

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.

كشور

ايران