Abstract
Experimentaly and theoretically, using the method of density functional theory, the structure of 2,2'-diphenyl-1-picrylhydrazyl radical and the mechanism of its reaction with di- and trihydroxybenzenes in non-ionizing media have been investigated. It was established that in nonpolar solvents the elimination of hydrogen atom from hydroxybenzene by the radical occurs as a conjugate transfer of proton and electron, as confirmed by the existence of a deuterium isotope effect as well as characteristic geometrical and electronic parameters of pre-reaction complexes and transition states of the reaction.
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Original Russian Text © N.I. Belaya, A.V. Belyi, O.M. Zarechnaya, I.N. Shcherbakov, V.S. Doroshkevich, 2018, published in Zhurnal Obshchei Khimii, 2018, Vol. 88, No. 7, pp. 1057–1069.
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Belaya, N.I., Belyi, A.V., Zarechnaya, O.M. et al. Transition State Structure and Mechanism of the Reaction of Hydroxybenzenes with N-Centered Radical in Non-Ionizing Media. Russ J Gen Chem 88, 1351–1362 (2018). https://doi.org/10.1134/S013434751807001X
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DOI: https://doi.org/10.1134/S013434751807001X