Theoretical Study of the 1CHCl + 3O2 Reaction
Subscript textIn order to clarify the reaction mechanisms of the singlet monochlorocarbene radical (1 CHCl) with 3O2 on the singlet potential energy surface (PES), a detailed theoretical study was carried out at the B3LYP/6-311++G(d,p) level. It is found that the first step is the formation of the planar adducts HClCOO via a barrierless association in the 1 CHCl +3 O2 reaction, and then some isomerizations and breakages of bonds takSuperscript texte place, producing P1 (HCO + ClO), P2 (CO2 + HCl) and P3 (CO + HOCl). The product channel of P2 (CO2 + HCl) is the most competitive one both kinetically and thermodynamically. P1 (HCO + ClO) is the least favorable.
Hexing Li, Qunjie Xu and Daquan Zhang
C. Y. Shi et al., "Theoretical Study of the 1CHCl + 3O2 Reaction", Advanced Materials Research, Vols. 356-360, pp. 20-24, 2012