Theoretical Study of the ¹CF₂ + ³O₂ Reaction on the Singlet Potential Surface

• DOI: 10.4028/www.scientific.net/amr.641-642.140
• Publication Date: 2013-03-11T16:59:36Z
• Authors: Cong Yun Shi; Jia Dong Yu; Xing Zhong Liu; Yan Yang; Lin Wu; De Bing Li; Fei Lou; Meng Cheng Yang; Wen Jing Chen; Ying Zhou
• Keywords: 0103 physical sciences; 01 natural sciences; 7. Clean energy

A detailed singlet potential energy surface survey on the 1CF2 + 3O2 reaction is carried out in order to clarify the reaction mechanisms of the singlet difluorocarbene (1CF2) with oxygen (3O2) at the B3LYP/6-311++G(d,p) level. To determine the accurate energies of all stationary points, the QCISD/6-311++G(d,p) single-point calculations are done by using the B3LYP/6-311++G(d,p) optimized geometric structures. The title reaction is important in high temperature processes. Four product channels, P1(F2 + CO2), P2(F2O + CO), P3(2F + CO2) and P4(FCO + FO), have been found in the 1CF2 + 3O2 reaction. P1(F2 + CO2) and P3(2F + CO2) have comparable contributions to the title reaction and they are more favorable than the other two thermodynamically and kinetically.