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 -