Relative rate study of the kinetic isotope effect in the (CH3D)-C-13 + Cl reaction
(2014) In Chemical Physics Letters 605. p.152-157- Abstract
- The (CH3D)-C-13/(CH4)-C-12 kinetic isotope effect, alpha((CH3D)-C-13), of CH4 + Cl is determined for the first time, using the relative rate technique and Fourier transform infrared (FTIR) spectroscopy. alpha((CH3D)-C-13) 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 alpha((CH3D)-C-13) 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. (C) 2014 Elsevier B.V. All rights reserved.
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/4605798
- author
- Joelsson, L. M. T. ; Forecast, R. ; Schmidt, J. A. ; Meusinger, C. ; Heimdal Nilsson, Elna LU ; Ono, S. and Johnson, M. S.
- organization
- publishing date
- 2014
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Chemical Physics Letters
- volume
- 605
- pages
- 152 - 157
- publisher
- Elsevier
- external identifiers
-
- wos:000338401900030
- scopus:84901930732
- ISSN
- 0009-2614
- DOI
- 10.1016/j.cplett.2014.05.022
- language
- English
- LU publication?
- yes
- id
- 66092dda-a593-4f6c-b12a-6eb2ce37d735 (old id 4605798)
- date added to LUP
- 2016-04-01 14:33:34
- date last changed
- 2022-02-12 03:18:40
@article{66092dda-a593-4f6c-b12a-6eb2ce37d735, abstract = {{The (CH3D)-C-13/(CH4)-C-12 kinetic isotope effect, alpha((CH3D)-C-13), of CH4 + Cl is determined for the first time, using the relative rate technique and Fourier transform infrared (FTIR) spectroscopy. alpha((CH3D)-C-13) 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 alpha((CH3D)-C-13) 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. (C) 2014 Elsevier B.V. All rights reserved.}}, author = {{Joelsson, L. M. T. and Forecast, R. and Schmidt, J. A. and Meusinger, C. and Heimdal Nilsson, Elna and Ono, S. and Johnson, M. S.}}, issn = {{0009-2614}}, language = {{eng}}, pages = {{152--157}}, publisher = {{Elsevier}}, series = {{Chemical Physics Letters}}, title = {{Relative rate study of the kinetic isotope effect in the (CH3D)-C-13 + Cl reaction}}, url = {{http://dx.doi.org/10.1016/j.cplett.2014.05.022}}, doi = {{10.1016/j.cplett.2014.05.022}}, volume = {{605}}, year = {{2014}}, }