Hydrogen transfer between ethyl radical and ethylene: An example where kinetics does not follow thermodynamics

Johan P.A. Heuts, Addy Pross, Leo Radom

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21 Scopus citations

Abstract

Ab initio molecular orbital calculations and transition-state theory have been used to study reactions between ethyl radical and ethylene that model chain transfer in the polymerization of ethylene, and the results rationalized with the aid of the curve-crossing model. It is found that the endothermic transfer of hydrogen from ethylene (abstraction) is kinetically favored over the thermoneutral transfer of hydrogen to ethylene (transfer). A possible explanation lies in the fact that only one bond needs to be broken in the abstraction reaction, in contrast to the two bonds that need to be broken in the transfer reaction.

Original languageEnglish
Pages (from-to)17087-17089
Number of pages3
JournalJournal of Physical Chemistry
Volume100
Issue number43
DOIs
StatePublished - 24 Oct 1996

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