0% Complete
صفحه اصلی
/
بیست و نهمین کنفرانس شیمی آلی ایران
The atmospheric reaction CH3CONH2 + HO2: A computational investigation
نویسندگان :
Soheila Jamali ( دانشگاه زنجان ) , Fahimeh Khouini ( دانشگاه زنجان ) , Morteza Vahedpour ( دانشگاه زنجان )
کلید واژه ها :
CH3CONH2،HO2،Theoretically
چکیده مقاله :
Acetamide is a simple hydrophilic amide, has been classified as the most dangerous pollutant by the Environmental Protection Agency (EPA). On the basis of M062X/6-31g(d,p) techniques, : Hydrogen abstraction reaction of the CH3CONH2 by HO2 in the gas phase is theoretically studied. all stationary locations along the path have their energy parameters estimated. Finally, thermochemical properties such as energy, enthalpy, Gibbs free energy, and entropy of the product have been predicted based on M062X/6-31g(d,p) method.
لیست مقالات این رویداد
ثمین همایش، سامانه مدیریت کنفرانس ها و جشنواره ها
