Correlation between the velocity scattering angle and product relative translational energy for SN2 reactions. Comparison of experiments and direct dynamics simulations

Jing Xie, Jiaxu Zhang, Rui Sun, Roland Wester, William L. Hase

Research output: Contribution to journalArticle

Abstract

In previous research, direct dynamics simulations have been used to provide atomistic information for the Cl + CH3I, F + CH3I, and OH + CH3I SN2 and proton transfer (PT) reactions. An important component of these simulations is comparison with molecular beam, ion imaging experiments. From the simulations, comparisons may be made with the product translational energy distributions determined from the experiments and the simulations give quite good agreement with these distributions. Though the experiments provide the in-plane angular distribution for a reaction's product translational energy distribution, the number of direct dynamics trajectories for a simulation is not sufficient to compare with this angular distribution. In the work presented here, the average percentage product translational energy partitioning for forward scattered events with scattering angle θ = 0–90° and for backward scattered events with θ = 90–180° are compared for the experiments and simulations. Overall good agreement is found, with a maximum difference as high as 5–10%. Additional atomistic details, regarding the dynamics of these reactions, are provided by scatter plots of their product relative translational energy versus the scattering angle θ.

Original languageEnglish (US)
Pages (from-to)115-123
Number of pages9
JournalInternational Journal of Mass Spectrometry
Volume438
DOIs
StatePublished - Apr 2019

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Keywords

  • Direct dynamics simulations
  • Molecular beam, ion imaging experiments
  • Product translational energies
  • SN2 reactions
  • Velocity scattering angle

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