Theoretical study on the mechanism of the glyoxal plus O atom reaction on the singlet potential energy surfaces

سال انتشار: 1396
نوع سند: مقاله کنفرانسی
زبان: انگلیسی
مشاهده: 233

نسخه کامل این مقاله ارائه نشده است و در دسترس نمی باشد

استخراج به نرم افزارهای پژوهشی:

لینک ثابت به این مقاله:

شناسه ملی سند علمی:

ISPTC20_157

تاریخ نمایه سازی: 2 تیر 1397

چکیده مقاله:

Kinetic and mechanism of atmospheric reaction of glyoxal and atomic oxygen (O) on the singlet potential energysurfaces have been investigated in details using ab initio and DFT methods. All stationary points involved in the titlereaction were optimized at the B3LYP, MP2 and G3B3 methods of computation in connection with the 6-311++G (3df,3pd) basis set. For calculation of accurate energies, the CCSD(T) method is applied. Also, thermodynamic parametersand rate constant are calculated at B3LYP method with the mentioned basis set. The results show that direct hydrogenabstraction mechanism is the most important pathways of reaction. One pre-reactive complexes, C1, on the singlet andtriplet potential energy surfaces were formed between glyoxal and oxygen. Two different products are suggested whichboth of them have enough thermodynamic stability. The production of OCHCO + OH is the main reaction channel inthermodynamic viewpoint with standard Gibbs free energy of ΔG0 = -61.9 kcal/mol at B3LYP level. The rate constantfor OCHCO+OH and OCC+2OH production pathways calculated at the 300-2500 K temperature range.

کلیدواژه ها:

نویسندگان

H Sagafi

Department of Chemistry, Faculty of Science, University of Zanjan, Iran

M Vahedpour

Department of Chemistry, Faculty of Science, University of Zanjan, Iran

S Aghrarzadeh

Department of Chemistry, Faculty of Science, University of Zanjan, Iran