Theoretical Study on the Gas Phase Reaction of Methyl Chavicol with Hydroxyl Radical

Publication date: Available online 8 February 2019Source: Computational and Theoretical ChemistryAuthor(s): R. Bhuvaneswari, K. SenthilkumarAbstractMethyl chavicol (MC) is an oxygenated aromatic compound, suspected to be harmful to human health at high concentration. The present study focuses on the gas-phase oxidation mechanism of methyl chavicol initiated by OH radical by employing combined quantum chemical calculations and kinetic modelling. The initiation of the reaction is dominated by the abstraction of methyl chavicol hydrogen atom by OH radical and electrophilic addition of OH radical to the methyl chavicol. Energetically favourable reaction pathways and the stable products were identified by obtaining the reaction heats and potential energy surface. The rate constant for the favourable initial reactions has been calculated over the temperature range of 278-350 K using canonical variational transition state (CVT) theory with small curvature tunnelling (SCT) correction. The calculated thermodynamic and kinetic results reveal that the abstraction of hydrogen atom and addition of OH radical is more likely will occur at allyl group carbon atoms, C7, C8 and C9 of methyl chavicol to form radical intermediate, I4 and MC-OH adducts, I5 and I6. The subsequent secondary reactions for the initially formed intermediates were studied with O2, NO and HO2 radicals. The possible oxidation products identified are 4-methoxybenzaldehyde, (4-Methoxy-phenyl)-acetaldehyde and 4-methoxy tol...
Source: Computational and Theoretical Chemistry - Category: Chemistry Source Type: research
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