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

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halides
Hydrogen
elimination
dissociation
Molecules
Alkenes
hydrogen
iodides
alkenes
Reaction rates
fluorides
Molecular dynamics
molecules
reaction kinetics
friction
interactions
Friction
molecular dynamics
energy
vinyl fluoride

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics

Cite this

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title = "Quantum chemical investigations on the dynamics of hydrogen halide elimination from vinyl-halides: Influence of the molecular environment",
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.",
author = "S. Kuns{\'a}gi-M{\'a}t{\'e} and Eszter V{\'e}gh and G. Nagy and L. Koll{\'a}r",
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T1 - Quantum chemical investigations on the dynamics of hydrogen halide elimination from vinyl-halides

T2 - Influence of the molecular environment

AU - Kunsági-Máté, S.

AU - Végh, Eszter

AU - Nagy, G.

AU - Kollár, L.

PY - 2004/4/11

Y1 - 2004/4/11

N2 - 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.

AB - 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.

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