A Systematic Theoretical Kinetics Analysis for the Waddington Mechanism in the Low-Temperature Oxidation of Butene and Butanol Isomers

• Published in: The Journal of Physical Chemistry A
• Main Authors: Li, Yang, Zhao, Qian, Zhang, Yingjia, Huang, Zuohua, Sarathy, Mani
• Other Authors: Chemical Engineering Program, Clean Combustion Research Center, Combustion and Pyrolysis Chemistry (CPC) Group, Physical Science and Engineering (PSE) Division, State Key Laboratory of Multiphase Flows in Power Engineering, Xi’an Jiaotong University, Xi’an 710049, People’s Republic of China
• Format: Article in Journal/Newspaper
• Language: unknown
• Published: American Chemical Society (ACS) 2020
• Subjects: Waddington; Orca
• Online Access: http://hdl.handle.net/10754/663905; https://doi.org/10.1021/acs.jpca.0c03515

The Waddington mechanism, or the Waddington-type reaction pathway, is crucial for low-temperature oxidation of both alkenes and alcohols. In this study, the Waddington mechanism in the oxidation chemistry of butene and butanol isomers was systematically investigated. Fundamental quantum chemical cal...