Table of Contents
Organic Chemistry International
Volume 2013 (2013), Article ID 834520, 12 pages
http://dx.doi.org/10.1155/2013/834520
Research Article

Accuracy and Applicability of the New Exchange Correlation Functionals for Reproduction of the Infrared Spectra of Butyl Acrylate and Butyl Methacrylate Molecules

1Laboratoire de Recherche sur les Macromolécules, Faculté des Sciences, Université Abou Bakr Belkaid, BP 119, 13000 Tlemcen, Algeria
2Laboratoire de Chimie Macromoléculaire, CNRS-UMR 8009, Bâtiment C6, Université des Sciences et Technologies de Lille, 59655 Villeneuve d’Ascq Cedex, France

Received 13 February 2013; Revised 24 April 2013; Accepted 2 September 2013

Academic Editor: William N. Setzer

Copyright © 2013 O. 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 butyl acrylate and butyl methacrylate were optimized by seven functionals. All the structures found are local minima and belong to the Cs symmetry. The calculated frequencies are scaled and ranked according to their square errors. The scaling factors of the B972 and B98 functionals fail to reproduce the infrared spectra. The calculated and scaled frequencies with G96LYP, OLYP, and HCTH functionals give acceptable correlations with the experimental spectra. The scaling factors for O3LYP/6-31G(f,p) and O3LYP/6-311+G(df,p) levels of theory reproduce very well the infrared spectrum of butyl acrylate, and the scaled frequencies at VSXC functional with Pople’s double zeta basis sets show the best accuracy in the case of butyl methacrylate.