On-The-Fly Kinetics of the Hydrogen Abstraction by Hydroperoxyl Radical: An Application of the Reaction Class Transition State Theory.

ABSTRACT: A Reaction Class Transition State Theory (RC-TST) is applied to calculate thermal rate constants for hydrogen abstraction by OOH radical from alkanes in the temperature range of 300-2500 K. The rate constants for the reference reaction C₂H₆ + ∙OOH → ∙C₂H₅ + H₂O₂, is obtained with the Canonical Variational Transition State Theory (CVT) augmented with the Small Curvature Tunneling (SCT) correction. The necessary parameters were obtained from M06-2X/aug-cc-pVTZ data for a training set of 24 reactions. Depending on the approximation employed, only the reaction energy or no additional parameters are needed to predict the RC-TST rates for other class representatives. Although each of the reactions can in principle be investigated

SUBMITTER: Baradyn M 

PROVIDER: S-EPMC8841336 | biostudies-literature | 2021

REPOSITORIES: biostudies-literature