Transition State Structure and Mechanism of the Reaction of Hydroxybenzenes with N-Centered Radical in Non-Ionizing Media |
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Authors: | N I Belaya A V Belyi O M Zarechnaya I N Shcherbakov V S Doroshkevich |
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Institution: | 1.Donetsk National University,Donetsk,Ukraine;2.L. M. Litvinenko Institute of Physical Organic Chemistry and Coil Chemistry,Donetsk,Ukraine;3.Southern Federal University,Rostov-on-Don,Russia |
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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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