Quantum chemical investigations on the dynamics of hydrogen halide elimination from vinyl-halides: Influence of the molecular environment

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Abstract

The dynamics of three-center vs four-center dissociative reactions of vinyl-halides was investigated theoretically by Langevin molecular dynamics method in the absence and in the presence of frictional interaction between the molecules and their environment. The results show a redistribution of the vibrational energy on the bonds of vinyl-halide molecules under the effect of frictional interaction. This redistribution modifies the reaction rates of the dissociation channels. The above unexpected phenomenon is most pronounced in case of vinyl-iodide and shows a slight decrease by moving towards vinyl-fluoride. It has been shown, that the existence of friction may not guarantee statistical behaviour of the dissociation processes of these asymmetrically substituted olefins.

Original languageEnglish
Pages (from-to)84-88
Number of pages5
JournalChemical Physics Letters
Volume388
Issue number1-3
DOIs
Publication statusPublished - Apr 11 2004

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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