Abstract
The elementary reaction of CH2Cl+O2 in gas phase was investigated by time-resolved FTIR emission spectroscopy. Vibrationally excited products CO (v 4), and CO2 (3, v 7) were observed. The yield ratio of CO/CO2(3) was 72.27. The reaction pathways were studied theoretically at QCISD//UB3LYP/6-311++G(d,p) level. In the beginning of the reaction, CH2Cl radical associated with O2 to form CH2ClOO, followed by removal of the Cl atom to yield another intermediate dioxirane CH2OO. Subsequently, a series of isomerization and decomposition of the CH2OO took place, yielding the final products of CO and CO2. The calculated result was in consistent with the experimental observation.
Published Version
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