The molecular conformation of butyl acrylate – A vibrational spectroscopy and computational study |
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Institution: | 1. Laboratoire d''Electrochimie, d''Ingénierie Moléculaire et de Catalyse Redox (LEIMCR), Faculté de Technologie, Université Sétif-1 de Sétif, Route de Béjaia, Sétif 19000, Algeria;2. Faculty of Science and Techniques, Hassan II University of Casablanca, B.P. 146, 20650 Mohammedia, Morocco |
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Abstract: | Potential energy curves allow us to probe the flexibility of butyl acrylate molecule. We found two local minima belonging to Cs symmetry for s-cis and s-trans conformations. The optimized geometries at RHF and DFT using extended basis set are in good agreement with electron diffraction data of methyl acrylate, and the s-cis is the most stable form. Ab initio calculations of harmonic frequencies at the fully optimized geometries of the planar s-cis and s-trans conformers have been performed at the DFT//B3LYP/6-311+G** level of theory. Scaled harmonic frequencies and potential energy distribution are used for the assignment of the experimental IR and Raman bands. We noticed an acceptable qualitative agreement between the experimental and the computed spectra. |
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Keywords: | Butyl acrylate Vibrational frequency Ab initio DFT Conformation |
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