Transition State Structure and Mechanism of the Reaction of Hydroxybenzenes with N-Centered Radical in Non-Ionizing Media
- Authors: Belaya N.I.1, Belyi A.V.1, Zarechnaya O.M.2, Shcherbakov I.N.3, Doroshkevich V.S.1
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Affiliations:
- Donetsk National University
- L. M. Litvinenko Institute of Physical Organic Chemistry and Coil Chemistry
- Southern Federal University
- Issue: Vol 88, No 7 (2018)
- Pages: 1351-1362
- Section: Article
- URL: https://journals.rcsi.science/1070-3632/article/view/222300
- DOI: https://doi.org/10.1134/S013434751807001X
- ID: 222300
Cite item
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.
About the authors
N. I. Belaya
Donetsk National University
Author for correspondence.
Email: nat.iv.belaya@gmail.com
Ukraine, ul. Universitetskaya 24, Donetsk, 83001
A. V. Belyi
Donetsk National University
Email: nat.iv.belaya@gmail.com
Ukraine, ul. Universitetskaya 24, Donetsk, 83001
O. M. Zarechnaya
L. M. Litvinenko Institute of Physical Organic Chemistry and Coil Chemistry
Email: nat.iv.belaya@gmail.com
Ukraine, Donetsk
I. N. Shcherbakov
Southern Federal University
Email: nat.iv.belaya@gmail.com
Russian Federation, Rostov-on-Don
V. S. Doroshkevich
Donetsk National University
Email: nat.iv.belaya@gmail.com
Ukraine, ul. Universitetskaya 24, Donetsk, 83001
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