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ToolsCeacero-Vega, Antonio A., Ruiz, Tomás Peña, Gómez, Manuel Fernández, Roldán, José M. Granadino, Navarro, Amparo, Fernández-Liencres, M. Paz and Jayasooriya, Upali A. (2007) Molecular structure, vinyl rotation barrier, and vibrational dynamics of 2,6-dichlorostyrene. A theoretical and experimental research. The Journal of Physical Chemistry A, 111 (28). pp. 6406-6419. ISSN 1520-5215
Full text not available from this repository.Abstract
The molecular structure of 2,6-dichlorostyrene has been analyzed at MP2 and DFT levels using different basis sets concluding in a nonplanar geometry. The influence of either the level of theory or the nature of the substituent has been assessed. The vinyl-phenyl torsion barrier has also been investigated as a function of level of theory. The ultimate factors responsible for the torsion barrier have been studied using two different partitioning schemes, i.e., the total electronic potential energy and the natural bond orbital, NBO. A topological analysis of the electron density within the atom-in-molecule, AIM, theory predicts soft intramolecular chlorine (ring)-hydrogen (vinyl) contacts when the system becomes planar. A first complete vibrational study has been performed using theoretical data and experimental vibrational frequencies from IR, Raman and, for the first time, inelastic neutron scattering, INS, spectra. The new assignment proposed is based on a scaled quantum mechanical, SQM, force field and the wavenumber linear scaling, WLS, approach.
| Item Type: | Article |
|---|---|
| Faculty \ School: | Faculty of Science > School of Chemistry (former - to 2024) |
| UEA Research Groups: | Faculty of Science > Research Groups > Physical and Analytical Chemistry (former - to 2017) |
| Depositing User: | Rachel Smith |
| Date Deposited: | 09 May 2011 12:51 |
| Last Modified: | 24 Sep 2024 09:39 |
| URI: | https://ueaeprints.uea.ac.uk/id/eprint/29804 |
| DOI: | 10.1021/jp071817i |
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