Abstract
The reactions of some acceptors (∙CH3, ∙OOH, ∙CCl3, O3, and Br∙) with saturated cyclic hydrocarbons, viz., cyclohexane, cycloheptane, and cyclooctane were studied by the DFT methods based on B3LYP and PBE0 functionals, the method based on the double hybrid functional B2PLYP, a combined ONIOM approach (CCSD:B3LYP)) and the coupled-cluster method (CCSD) using the 6-31+G**, aug-cc-pVDZ, Midi-X, and SVP basis sets. A specific feature of these reactions is that their rates depend on the excess ring energy, although no ring opening occurs in all cases.
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Original Russian Text © B.E. Krisyuk, E.A. Mamin, A.A. Popov, 2017, published in Kinetika i Kataliz, 2017, Vol. 58, No. 1, pp. 11–16.
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Krisyuk, B.E., Mamin, E.A. & Popov, A.A. Reactivity of cycloalkanes in hydrogen abstraction with different acceptors. Kinet Catal 58, 9–14 (2017). https://doi.org/10.1134/S0023158417010050
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DOI: https://doi.org/10.1134/S0023158417010050