Molecular Structure and Vibrational Spectra of 2-Ethylhexyl Acrylate by Density Functional Theory CalculationsReportar como inadecuado




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Organic Chemistry InternationalVolume 2013 2013, Article ID 348379, 14 pages

Research Article

Laboratoire de Recherche sur les Macromolécules, Faculté des Sciences, Université Abou Bekr Belkaid, BP 119-13000, Tlemcen, Algeria

UMET Unité Matériaux et Transformations, UMR CNRS No. 8207, Université Lille 1-Sciences et Technologies, 59655 Villeneuve d-Ascq Cedex, France

Received 26 February 2013; Accepted 28 April 2013

Academic Editor: Dipakranjan Mal

Copyright © 2013 Ottman Belaidi et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Abstract

The Fourier transform infrared spectra FTIR of 2-ethylhexyl acrylate have been measured in liquid phase. The molecular geometry, vibrational frequencies, and infrared intensities have been calculated by using density functional theory. We found two local minima representing s-cis and s-trans conformations for 2-ethylhexyl acrylate molecule. The optimized geometries at DFT-B3LYP-6-311+ are in good agreement with electron diffraction data of methyl acrylate for the acrylic group. The two conformers were used for the interpretation of the experimental infrared spectrum of title compound. PED calculations are represented for a more complete and concise assignment. There is one band in the infrared spectrum at 1646 cm

that definitely indicates the conformer with s-trans arrangement of acrylic moiety to be present or not in the liquid 2-ethylhexyl acrylate.





Autor: Ottman Belaidi, Tewfik Bouchaour, and Ulrich Maschke

Fuente: https://www.hindawi.com/



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