FT-IR and FT-Raman spectra of 2-hydroxyethyl methacrylate--A conformational and vibrational analysis.
A conformational search of the flexible 2-hedroxyethyl methacrylate molecule by semi-empirical AM1 and B3LYP formalisms leads to six stable conformations. Four of them are in the s-trans conformation. The optimized geometries at DFT using 6-311+G(∗∗) basis set are in good agreement with experimental electron diffraction data of the methyl methacrylate molecule, thereby the s-trans is the most stable form. The harmonic frequencies at the fully optimized geometries of all conformers have been performed at the DFT//B3LYP/6-311+G(∗∗) level of theory. Infrared and Raman intensities and potential energy distributions of the scaled harmonic frequencies are used for the assignment of the observed IR and Raman bands. We noticed a good agreement between the experimental and the computed spectra. The strong band at 1081 cm(-1), in the infrared spectrum, maybe used as a characteristic band of the s-trans conformation. Henceforth, the less stable structure contribute alone for reproducing the Raman bands located at 276 (sh) and 3020 (vw) cm(-1).
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.
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Belaidi
Laboratoire 60: Valorisation des Ressources en Eau, Faculté de Technologie, Université d'Abou Bakr Belkaid, Tlemcen 13000, Algeria.
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Adjim
Laboratoire de Recherche sur les Macromolécules, Faculté des Sciences, Université d'Abou Bakr Belkaid, B.P: 119, Tlemcen 13000, Algeria.
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Bouchaour
UMET (Unité Matériaux et Transformations), UMR CNRS N°8207, Université Lille 1 - Sciences et Technologies, 59655 Villeneuve d'Ascq Cedex, France.
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Maschke
2-Hydroxyethyl methacrylate; Conformation; DFT; Spectra; Vibrational frequency