Table of Contents
Journal of Structures
Volume 2013 (2013), Article ID 942302, 9 pages
http://dx.doi.org/10.1155/2013/942302
Research Article

Structural Preferences and Vibrational Analysis of 2-Hydroxy-2-methyl-1-phenylpropan-1-one: A Computational and Infrared Spectroscopic Research

1Laboratoire de Recherche sur les Macromolécules, Faculté des Sciences, Université Abou Bekr Belkaid, BP119, 13000 Tlemcen, Algeria
2Unité Matériaux et Transformations (UMET), UMR CNRS N°8207, Université Lille 1-Sciences et Technologies, 59655 Villeneuve d'Ascq Cedex, France

Received 13 February 2013; Revised 6 May 2013; Accepted 11 May 2013

Academic Editor: Elsa Caetano

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 Fourier transform infrared (FTIR) spectrum of 2-hydroxy-2-methyl-1-phenylpropan-1-one has been measured in the region 4000–700  . The most stable conformation of title molecule was found after a careful potential energy surfaces study. The molecular geometry, vibrational frequencies, and infrared intensities have been calculated by using ab initio HF and density functional theory calculation B3LYP with 6-311+ basis set. Scaled frequencies and potential energy distribution were calculated for band assignment. We found an excellent agreement between the experimental and the simulated spectra. Energy gap between HOMO and LUMO explains the eventual charge transfer interactions taking place within the molecule.