Influence of the molecular environment on the three-center versus four-center elimination of HBr from vinyl bromide

A theoretical approach

Research output: Contribution to journalArticle

11 Citations (Scopus)

Abstract

The dynamics of dissociative reactions of vinyl bromide was investigated by Langevin molecular dynamics method in the absence and in the presence of frictional interaction between the molecule and its environment. The results show a redistribution of the vibrational energy on the bonds of vinyl bromide under the effect of frictional interaction. This redistribution can modify the reaction rates of vinyl bromide dissociation channels. Increasing the frictional coupling between vinyl bromide and its environment, the vibrational energy redistribution increases the transition probability on the four-center HBr elimination channel. This environment-induced change on the rate of reaction pathways demonstrates that the existence of friction may not guarantee statistical behavior of the dissociation processes of vinyl bromide.

Original languageEnglish
Pages (from-to)6319-6324
Number of pages6
JournalJournal of Physical Chemistry A
Volume106
Issue number26
DOIs
Publication statusPublished - Jul 4 2002

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bromides
elimination
dissociation
transition probabilities
Reaction rates
Molecular dynamics
reaction kinetics
friction
vinyl bromide
interactions
Friction
molecular dynamics
Molecules
energy
molecules

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

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title = "Influence of the molecular environment on the three-center versus four-center elimination of HBr from vinyl bromide: A theoretical approach",
abstract = "The dynamics of dissociative reactions of vinyl bromide was investigated by Langevin molecular dynamics method in the absence and in the presence of frictional interaction between the molecule and its environment. The results show a redistribution of the vibrational energy on the bonds of vinyl bromide under the effect of frictional interaction. This redistribution can modify the reaction rates of vinyl bromide dissociation channels. Increasing the frictional coupling between vinyl bromide and its environment, the vibrational energy redistribution increases the transition probability on the four-center HBr elimination channel. This environment-induced change on the rate of reaction pathways demonstrates that the existence of friction may not guarantee statistical behavior of the dissociation processes of vinyl bromide.",
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 - Influence of the molecular environment on the three-center versus four-center elimination of HBr from vinyl bromide

T2 - A theoretical approach

AU - Kunsági-Máté, S.

AU - Végh, Eszter

AU - Nagy, G.

AU - Kollár, L.

PY - 2002/7/4

Y1 - 2002/7/4

N2 - The dynamics of dissociative reactions of vinyl bromide was investigated by Langevin molecular dynamics method in the absence and in the presence of frictional interaction between the molecule and its environment. The results show a redistribution of the vibrational energy on the bonds of vinyl bromide under the effect of frictional interaction. This redistribution can modify the reaction rates of vinyl bromide dissociation channels. Increasing the frictional coupling between vinyl bromide and its environment, the vibrational energy redistribution increases the transition probability on the four-center HBr elimination channel. This environment-induced change on the rate of reaction pathways demonstrates that the existence of friction may not guarantee statistical behavior of the dissociation processes of vinyl bromide.

AB - The dynamics of dissociative reactions of vinyl bromide was investigated by Langevin molecular dynamics method in the absence and in the presence of frictional interaction between the molecule and its environment. The results show a redistribution of the vibrational energy on the bonds of vinyl bromide under the effect of frictional interaction. This redistribution can modify the reaction rates of vinyl bromide dissociation channels. Increasing the frictional coupling between vinyl bromide and its environment, the vibrational energy redistribution increases the transition probability on the four-center HBr elimination channel. This environment-induced change on the rate of reaction pathways demonstrates that the existence of friction may not guarantee statistical behavior of the dissociation processes of vinyl bromide.

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