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Inelastic neutron scattering of methyl tunnelling in isotopic mixtures of dibromomesitylene

Boukaoud, A.; Meinnel, J.; Boudjada, A.; Juranyi, F.; Carlile, Colin LU and Jeannin, O. (2011) In Chemical Physics Letters 509(1-3). p.20-24
Abstract
In dibromomesitylene, only the methyl group denoted Me-2 and surrounded by two bromine atoms, is a quasi free rotor. In isotopic mixtures the Me-2 tunnelling gap is almost insensitive to variations in temperature and to isotopic dilution. The Me-2 hindering potential remains the same as in the pure material with a main component cos6 theta. Because there is no coupling between the methyl groups, dibromomesitylene provides an illustration of the 'Single Particle Model' in rotational tunnelling. An explanation is given why Density Functional Theory calculations fail to represent the characteristics of tunnelling produced by the Schrodinger equation. (C) 2011 Elsevier B.V. All rights reserved.
Please use this url to cite or link to this publication:
author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Chemical Physics Letters
volume
509
issue
1-3
pages
20 - 24
publisher
Elsevier
external identifiers
  • wos:000291016700004
  • scopus:79957715827
ISSN
0009-2614
DOI
10.1016/j.cplett.2011.04.069
language
English
LU publication?
yes
id
5403092b-6500-4592-8517-8f0bcf1845cd (old id 1986079)
date added to LUP
2011-06-29 15:47:42
date last changed
2017-01-01 06:35:31
@article{5403092b-6500-4592-8517-8f0bcf1845cd,
  abstract     = {In dibromomesitylene, only the methyl group denoted Me-2 and surrounded by two bromine atoms, is a quasi free rotor. In isotopic mixtures the Me-2 tunnelling gap is almost insensitive to variations in temperature and to isotopic dilution. The Me-2 hindering potential remains the same as in the pure material with a main component cos6 theta. Because there is no coupling between the methyl groups, dibromomesitylene provides an illustration of the 'Single Particle Model' in rotational tunnelling. An explanation is given why Density Functional Theory calculations fail to represent the characteristics of tunnelling produced by the Schrodinger equation. (C) 2011 Elsevier B.V. All rights reserved.},
  author       = {Boukaoud, A. and Meinnel, J. and Boudjada, A. and Juranyi, F. and Carlile, Colin and Jeannin, O.},
  issn         = {0009-2614},
  language     = {eng},
  number       = {1-3},
  pages        = {20--24},
  publisher    = {Elsevier},
  series       = {Chemical Physics Letters},
  title        = {Inelastic neutron scattering of methyl tunnelling in isotopic mixtures of dibromomesitylene},
  url          = {http://dx.doi.org/10.1016/j.cplett.2011.04.069},
  volume       = {509},
  year         = {2011},
}