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Relative rate study of the kinetic isotope effect in the 13CH3D + Cl reaction

Authors
Journal
Chemical Physics Letters
0009-2614
Publisher
Elsevier
Publication Date
Identifiers
DOI: 10.1016/j.cplett.2014.05.022
Disciplines
  • Chemistry
  • Physics

Abstract

Abstract The 13CH3D/12CH4 kinetic isotope effect, α13CH3D, of CH4+Cl is determined for the first time, using the relative rate technique and Fourier transform infrared (FTIR) spectroscopy. α13CH3D is found to be 1.60±0.04. In addition, a quantum chemistry/transition state theory model with tunneling correction is constructed and the primary cause for α13CH3D is found to be the substantially reduced reactivity of the D atom, which, in turn, can be explained by a significant increase in the reaction barrier due to changes in the vibrational zero point energy and to a lesser extent tunneling.

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