Oxidation of norbornadiene: Theoretical investigation on H-atom abstraction and related radical decomposition reactions

Oxidation of norbornadiene: Theoretical investigation on H-atom abstraction and related radical decomposition reactions

The chemical kinetics of hydrogen atom (H-atom) abstraction reactions from norbornadiene (NBD) by five radicals (H, O(3P), OH, CH3, and HO2), and the unimolecular reactions of three NBD derived radicals, were studied through high-level ab-initio calculations. The geometries optimization and vibratio...

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Bibliographic Details
Main Authors: Jintao Chen, Mingxia Liu, Yuxiang Zhu, Kairu Jin, Zhenyu Tian, Lijun Yang, Chong-Wen Zhou
Format: Article
Language:English
Published: KeAi Communications Co., Ltd. 2023-03-01
Series:Propulsion and Power Research
Subjects:
Norbornadiene
Ab-initio calculations
Rate constants
Kinetic
Thermochemistry
Online Access:http://www.sciencedirect.com/science/article/pii/S2212540X23000135

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