XIE Pengtao*, BI Huimin, LI Chaoqun
(The College of Chemical Engineering and Materials, Handan University, Handan 056005, Hebei, China)
Abstract:
The elimination reaction mechanism of CH2XO(X=Cl、Br) radicals was investigated by using B3LYP methods with the 6-311++G(d, p) basis sets. Eight reaction channels were found. The reaction channels that products were HC(O)+HCl and HCHO+Br were the domain channels, which were well consistent with the experimental results. From the view of wavefunction analysis, the changes of chemical bonds in the reactions have been discussed. The calculation results would be helpful for the further experimental study of the atmospheric chemistry.
KeyWords:
CH2XO(X=Cl, Br)radical; reaction mechanism; wavefunction analysis;bond order
