Affiliation:
1. Wuhan University of Science and Technology
Abstract
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.
Publisher
Trans Tech Publications, Ltd.