Reactivity of cycloalkanes in hydrogen abstraction with different acceptors

被引：0
作者：
B. E. Krisyuk
E. A. Mamin
A. A. Popov
机构：
[1] Russian Academy of Sciences,Institute of Problems of Chemical Physics
[2] Plekhanov Russian University of Economics,Emanuel Institute of Biochemical Physics
[3] Russian Academy of Sciences,undefined
来源：
Kinetics and Catalysis | 2017年 / 58卷
关键词：
cycloalkanes; reactivity; hydrogen abstraction; quantum chemical calculations;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
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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页码：9 / 14
页数：5
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