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Title
| - Influence of the Molecular Environment on the Three-Center versus Four-CenterElimination of HBr from Vinyl Bromide: A Theoretical Approach
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Abstract
| - The dynamics of dissociative reactions of vinyl bromide was investigated by Langevin molecular dynamicsmethod 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 offrictional 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 energyredistribution 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 guaranteestatistical behavior of the dissociation processes of vinyl bromide.
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