Affiliation:
1. Wuhan University of Science and Technology
Abstract
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.
Publisher
Trans Tech Publications, Ltd.
Reference11 articles.
1. G. Hancock, P.D. Harrison, A.J. MacRobert: J. Chem. Soc. Faraday Trans. 2, 82(4)(1986), p.647.
2. F.W. Dalby: J. Chem. Phys. 41(8)(1964), p.2297.
3. A.P. Modica and J.E. LaGraff: J. Chem. Phys. 43(9)(1965), p.3383.
4. S.H. Bauer, K.C. Hou, E.L. Jr. Resler: Phys. Fluids, 12(1969), p. l125.
5. E.L. Keating and R.A. Matula: J. Chem. Phys. 66(3)(1977), p.1237.