Reactivity of cycloalkanes in hydrogen abstraction with different acceptors

The reactions of some acceptors ( ∙ CH 3 , ∙ OOH, ∙ CCl 3 , O 3 , 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 O...

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Bibliographic Details
Published inKinetics and catalysis Vol. 58; no. 1; pp. 9 - 14
Main Authors Krisyuk, B. E., Mamin, E. A., Popov, A. A.
Format Journal Article
LanguageEnglish
Published Moscow Pleiades Publishing 2017
Springer Nature B.V
Subjects
Catalysis
Chemistry
Chemistry and Materials Science
Cyclic hydrocarbons
Cycloalkanes
Cyclohexane
Functionals
Hydrocarbons
Physical Chemistry
Ring opening
quantum chemical calculations
reactivity
hydrogen abstraction
cycloalkanes
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Summary:The reactions of some acceptors ( ∙ CH 3 , ∙ OOH, ∙ CCl 3 , O 3 , 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.
ISSN:0023-1584
1608-3210
DOI:10.1134/S0023158417010050