The CBS values of ΔfHo298.15 and So298.15 Of the phenoxy radicals, formed by abstraction of H atom from the components of surrogate bio-oil

Publication date: Available online 22 October 2019Source: Computational and Theoretical ChemistryAuthor(s): G.A. PoskrebyshevAbstractIn the present work, the standard thermochemical properties of the most thermochemically stable radicals, produced by abstraction of the hydrogen atom from 2,4-dimethylphenol (2,4-xylenol), 2-methoxy-4-methylphenol, 3-methoxy-4-formylphenol (vanillin), are determined using the results of RO/CBS-4M and RO/CBS-QB3 calculations. It is found that the formation of phenoxy radicals is the most thermochemically favorable pathway for the H atom abstraction from the considered compounds.The consistent values of the standard enthalpies of formation of the most thermochemically stable structures are determined using the RO/CBS-4M and RO/CBS-QB3 thermochemistry of the homodesmotic reactions, as well as using the correction dependencies.The values of the standard entropies of these compounds, calculated in the present work, are also reported.Graphical abstract

Source: Computational and Theoretical Chemistry - October 23, 2019 Category: Chemistry Source Type: research