Theoretical Study of an Undisclosed Reaction Class: Direct H-Atom Abstraction from Allylic Radicals by Molecular Oxygen

Theoretical Study of an Undisclosed Reaction Class: Direct H-Atom Abstraction from Allylic Radicals by Molecular Oxygen

The 1-methylallyl (C<sub>4</sub>H<sub>7</sub>1-3) allylic radical is an important intermediate species in oxidation of linear C4 unsaturated hydrocarbons (1-butene, 2-butene, and 1,3-butadiene). This study reports the first high-level quantum chemical calculations for an undi...

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Bibliographic Details
Main Authors: Yang Li, Jin Wu, Qian Zhao, Yingjia Zhang, Zuohua Huang
Format: Article
Language:English
Published: MDPI AG 2021-05-01
Series:Energies
Subjects:
allylic radicals
H-atom abstraction
quantum chemistry
rate constants
thermochemistry
Online Access:https://www.mdpi.com/1996-1073/14/10/2916

Internet

https://www.mdpi.com/1996-1073/14/10/2916

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