Unimolecular Reaction Properties for the Long-Chain Alkenyl Radicals

Huiting Bian, Zhaohui Wang, Feng Zhang*, Zhandong Wang, Jiping Zhu

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

9 Scopus citations

Abstract

Although alkenyl radicals are important intermediates involved in both alkanes and alkenes combustion, previous kinetic studies on them are very limited, especially for the long-chain alkenyl radicals. To deeply investigate unimolecular reaction activities of long-chain alkenyl radicals, a series of octenyl (C8H15) radicals were chosen to study the reaction kinetics of three typical types of reactions (i.e., intramolecular radical addition, internal H-migration, and bond dissociation) in this work. The CBS-QB3 method was used to build potential energy surfaces for these reactions, and the transition state theory was applied to obtain the high-pressure limit rate constants. Some general rules are observed from our systematic calculations in respect of structure-activity relationships.

Original languageEnglish (US)
Pages (from-to)685-694
Number of pages10
JournalInternational Journal of Chemical Kinetics
Volume47
Issue number11
DOIs
StatePublished - Nov 1 2015

ASJC Scopus subject areas

  • Biochemistry
  • Physical and Theoretical Chemistry
  • Organic Chemistry
  • Inorganic Chemistry

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