title: MM and QM: conformational and vibrational spectra analysis of 2-hydroxyethyl acrylate.
abstract: 2-Hydroxyethyl acrylate is generally used with other acrylic and methacrylic products in order to get the desired characteristics of the final product. In this work we are about to make an assignment of experimental infrared bands with the help of a theoretical quantum chemistry calculations. The exact knowledge of some bands which are not characteristics of acrylic materials will enable us to make a quick analysis with available techniques of low costs for mixtures of polymers based on acrylate and methacrylate molecules. In the experimental part, the infrared spectrum of 2-hydroxyethyl acrylate is obtained by using a FTIR Perkin Elmer model 2000. In the computational part and as first step, the theoretical calculations are performed by the semi-empirical AM1 method for excluding similar structures of 2-hydroxyethyl acrylate molecule by a meticulous conformational analysis. As a second step the obtained structures are optimized using DFT. The simulated frequencies are then scaled and a tentative assignment is made based on band intensities and PED percentages. The theoretical calculations predict the existence of thirteen conformations two of them represent the majority of experimental bands in the infrared spectrum. Two neighbor experimental bands located at 1301 and 1207 cm(-1) maybe used as characteristic bands to locate and distinguish the existence of one or both conformations.
authors.affiliation: Laboratoire de Recherche sur les Macromolécules, Faculté des Sciences, Université d'Abou Bakr Belkaid, B.P: 119, Tlemcen 13000, Algeria. Electronic address: othmanblaidi@gmail.com.
authors.forename: O
authors.initials: O
authors.lastname: Belaidi
authors.affiliation: Laboratoire 60: Valorisation des Ressources en Eau, Faculté de Technologie, Université d'Abou Bakr Belkaid, Tlemcen 13000, Algeria.
authors.forename: M
authors.initials: M
authors.lastname: Adjim
authors.affiliation: Laboratoire de Recherche sur les Macromolécules, Faculté des Sciences, Université d'Abou Bakr Belkaid, B.P: 119, Tlemcen 13000, Algeria.
authors.forename: T
authors.initials: T
authors.lastname: Bouchaour
authors.affiliation: UMET (Unité Matériaux et Transformations), UMR CNRS N°8207, Université Lille 1 - Sciences et Technologies, 59655 Villeneuve d'Ascq Cedex, France.
authors.forename: U
authors.initials: U
authors.lastname: Maschke
mesh_terms: D000179:Acrylates / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared
chemical_list: D000179:Acrylates; C035957:2-hydroxyethyl acrylate
keywords: 2-Hydroxyethyl acrylate; Conformation; DFT; Infrared; PED; Vibrational frequency