Abstract
In the MINDO/3 approximation, transition states (TSs) have been found for the reaction of hydrogen atom abstraction by hydroperoxide radicals from molecules containing a C-H bond in the α-position relative to the double bond. It has been shown that the TSs have a structure with partial charge transfer, and the reactivity of the molecules depends on their electron-donor properties and the TS structure.
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L. M. Litvinenko Institute of Physical Organic Chemistry and Coal-Tar Chemistry, Academy of Sciences of the Ukrainian SSR, Donetsk. Translated from Teoreticheskaya i Éksperimental'naya Khimiya, Vol. 27, No. 4, pp. 479-482, July–August, 1991. Original article submitted February 25, 1991.
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Opeida, I.A., Dmitruk, A.F. & Zarechnaya, O.M. Characteristics of transition state and reactivity of hydrocarbon molecules in reaction of hydrogen atom abstraction by peroxide radicals. Theor Exp Chem 27, 418–420 (1991). https://doi.org/10.1007/BF01372520
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DOI: https://doi.org/10.1007/BF01372520