Transition State Structure and Mechanism of the Reaction of Hydroxybenzenes with N-Centered Radical in Non-Ionizing Media

Autor:	A. V. Belyi, N. I. Belaya, Igor N. Shcherbakov, O. M. Zarechnaya, V. S. Doroshkevich
Rok vydání:	2018
Předmět:	Proton 010405 organic chemistry Chemistry General Chemistry Electron Hydrogen atom 010402 general chemistry Photochemistry 01 natural sciences Transition state 0104 chemical sciences Deuterium Kinetic isotope effect Density functional theory Physics::Atomic Physics Nuclear Experiment Conjugate
Zdroj:	Russian Journal of General Chemistry. 88:1351-1362
ISSN:	1608-3350 1070-3632
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::5c1e1a6b4c1441ce17ec740547f727c9 https://doi.org/10.1134/s013434751807001x Zobrazit plný text záznamu Plný text ve formátu PDF