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, S. Mani
• Format: Text
• Language: English
• Published: American Chemical Society 2020
• Subjects: Waddington; Orca
• Online Access: http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7467721/; http://www.ncbi.nlm.nih.gov/pubmed/32574048; https://doi.org/10.1021/acs.jpca.0c03515

[Image: see text] 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 qu...