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THE VALUES OF ΔfHo298.15 AND So298.15 OF THE RADICALS, FORMED BY THE ABSTRACTION OF H ATOM FROM THE p-BENZYLPHENOL AND DIMETHYL PHTHALATE
  • Gregory Poskrebyshev
Gregory Poskrebyshev
N.N. Semenov Federal Research Center for Chemical Physics, Russian Academy of Sciences, Moscow, Russian Federation
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Abstract

In the present work, the standard thermochemical properties of the most thermochemically stable radicals (p-Benzylenephenol and 1-Methyl-2-methylene phthalate), formed by abstraction of the hydrogen atom from the p-Benzylphenol and Dimethyl phthalate are determined using the results of B3LYP/6-311++G(d,p), M06-2X/6-311++G(d,p) and RO/CBS-4M calculations. The consistent values of the standard enthalpies of formation of these structures are determined using the corrected thermochemistry of the homodesmotic and atomization reactions. The values of the standard entropies of these compounds and the temperature dependencies of their thermochemical properties are also calculated in the present work. It is found that the H-transfer reaction of HO2 with p-Benzylenephenol is thermochemically favorable and can lead to the chain oxidation of p-Benzylenephenol at relatively low temperatures.

Peer review status:UNDER REVIEW

13 Apr 2021Submitted to International Journal of Quantum Chemistry
15 Apr 2021Submission Checks Completed
15 Apr 2021Assigned to Editor
23 Apr 2021Reviewer(s) Assigned
23 Apr 2021Review(s) Completed, Editorial Evaluation Pending
23 Apr 2021Editorial Decision: Revise Minor
03 May 20211st Revision Received
05 May 2021Submission Checks Completed
05 May 2021Assigned to Editor
05 May 2021Reviewer(s) Assigned