Computational investigation of thermochemistry and kinetics of the reaction between n-butyl peroxy and hydroperoxyl radicals

S. Kuzhanthaivelan, S. Sunitha,B. Rajakumar

Chemical Physics Letters（2023）

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摘要

•Kinetic parameters of the reaction between BPOO and HO2 radicals are investigated.•Reaction pathways on both the singlet and triplet energy profiles are studied.•H abstraction forming 3O2 and n-butyl hydroperoxide is most favorable.•Reactivity towards HO2 radical increases with carbon chain of alkyl peroxy radical.

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关键词

n-butyl peroxy radical,HO2 radical,Addition–elimination,Thermochemistry,Kinetic parameters

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