化学
氢原子萃取
甲醛
反应速率常数
醛
动力学
药物化学
甲基
反应机理
计算化学
过渡状态
从头算
激进的
甲基自由基
光化学
物理化学
群(周期表)
有机化学
催化作用
物理
量子力学
作者
Fei Cao,Gai Shi,Jinou Song,Pengzhen Tian,Zhijun Li
标识
DOI:10.1002/slct.202100193
摘要
Abstract The HOOH+CH 3 , CH 3 OOH+CH 3 and CH 3 CH 2 OOH+CH 3 reactions were characterized using accurate ab initio methods with reliable basis sets. The reaction rate constants were calculated by canonical variational transition state theory as applied to a complex mechanism involving the formation of reactant complexes. The formation of aldehyde or formaldehyde was observed when the CH 3 radical attacks on the CH 2 group in CH 3 CH 2 OOH or on the CH 3 group in CH 3 OOH. The results showed that the channels of H‐abstraction from OH group are dominant channels at low temperature, while the channels of OH‐transfer to CH 3 become predominant with increasing temperature. For the CH 3 OOH+CH 3 reaction, the channel producing CH 2 O+OH and the OH‐transfer channel have a similar rate coefficient.
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