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
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.