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Molecular Structure, Vinyl Rotation Barrier, and Vibrational Dynamics of 2,6-dichlorostyrene. A Theoretical and Experimental Research

Molecular Structure, Vinyl Rotation Barrier, and Vibrational Dynamics of 2,6-dichlorostyrene. A Theoretical and Experimental Research

Antonio A Ceacero-Vega, Tomas Peña Ruiz, Manuel Fernández Gómez, José M Granadino Roldán, Amparo Navarro, M Paz Fernández-Liencres, Upali A Jayasooriya

J Phys Chem A. 2007 Jul 19;111(28):6406-19.

PMID: 17591757

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.

Chemicals Related in the Paper:

Catalog Number	Product Name	Structure	CAS Number	Price
AP28469923	2,6-Dichlorostyrene		28469-92-3	Price

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