Title : Kinetics of the Hydrogen Abstraction PAH + •OH → PAH Radical + H2O Reaction Class: An Application of the Reaction Class Transition State Theory (RC-TST) and Structure-Activity Relationship (SAR).

Pub. Date : 2019 Jan 31

PMID : 30596495






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1 A reaction class transition state theory (RC-TST) augmented with structure-activity relationship (SAR) methodology is applied to predict high-pressure limit thermal rate constants for hydrogen abstraction by OH radical from polycyclic aromatic hydrocarbons (PAHs) reaction class in the temperature range of 300-3000 K. The rate constants for the reference reaction of C6H6 + OH C6H5 + H2O is calculated by the canonical variational transition state theory (CVT) with small curvature tunneling (SCT). oh radical thiosulfate sulfurtransferase Homo sapiens