Thermochemical and kinetic studies of hydrogen abstraction reaction from C16H10 isomers by H atoms

Dorra Khiri,Sonia Taamalli,Duy Quang Dao,Thanh-Binh Nguyen,Laurent Gasnot,Florent Louis,Ivan Černuśák,Abderrahman El Bakali

Computational and Theoretical Chemistry（2021）

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摘要

•H-abstraction mechanisms from C16H10 isomers by H atoms.•C16H10:pyrene, fluoranthene, aceanthrylene, and acephenanthrylene.•PES explored with DFT methods.•Energetics calculated at the UCCSD(T)-F12 approach.•Determination of the kinetic parameters over the temperature range of 250–2500 K.

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关键词

Hydrogen abstraction,C16H10 isomers,PAHs,Potential energy surface,UCCSD(T)-F12,Kinetics

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