Reaction Mechanisms and Kinetics of the Hydrogen Abstraction Reactions of C₄⁻C₆ Alkenes with Hydroxyl Radical: A Theoretical Exploration.

ABSTRACT: The reaction of alkenes with hydroxyl (OH) radical is of great importance to atmospheric and combustion chemistry. This work used a combined ab initio/transition state theory (TST) method to study the reaction mechanisms and kinetics for hydrogen abstraction reactions by OH radical on C₄⁻C₆ alkenes. The elementary abstraction reactions involved were divided into 10 reaction classes depending upon the type of carbon atoms in the reaction center. Geometry optimization was performed by using DFT M06-2X functional with the 6-311+G(d,p) basis set. The energies were computed at the high-level CCSD(T)/CBS level of theory. Linear correlation for the computed reaction barriers and enthalpies between M06-2X/6-311+G(d,p) and CCSD(T)/CBS methods were found. It was shown that the C=C double bond in lon

SUBMITTER: Wang QD 

PROVIDER: S-EPMC6471405 | biostudies-literature | 2019 Mar

REPOSITORIES: biostudies-literature