TY - JOUR
ID - 10.1016/j.jes.2020.12.029
TI - Reaction mechanism and kinetics of Criegee intermediate and hydroperoxymethyl formate
AU - Meifang Chen
AU - Shengrui Tong
AU - Zhen Wang
AU - Weiran Li
AU - Yanyong Xu
AU - Sufan Wang
AU - Maofa Ge
VL - 33
IS - 7
PB -
SP - 128
EP - 137
PY -
JF - Journal of Environmental Sciences
JA - J. Environ. Sci.
UR - http://www.jesc.ac.cn/jesc_en/ch/reader/view_abstract.aspx?file_no=S100107422030526X&flag=1
KW - Corresponding authors.;Criegee intermediates;Hydroperoxymethyl formate;Mechanism;Kinetics;Polymerization
AB - The reaction mechanism and kinetics of the simplest Criegee intermediate CH2OO reaction with hydroperoxymethyl formate (HPMF) was investigated at high-level quantum chemistry calculations. HPMF has two reactive functional groups, -C(O)OH and -OOH. The calculated results of thermodynamic data and rate constants indicated that the insertion reactions of CH2OO with –OOH group of HPMF were more favorable than the reactions of CH2OO with -C(O)OH group. The calculated overall rate constant was 2.33 × 10−13 cm3/(molecule⋅sec) at 298 K and the rate constants decreased as the temperature increased from 200 to 480 K. In addition, we also proved the polymerization reaction mechanism between CH2OO and -OOH of HPMF. This theoretical study interpreted the previous experimental results, and supplied the structures of the intermediate products that couldn't be detected during the experiment.
ER -