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Infrared Theoretical Spectra of Triolein Obtained by Density Functional Theory from a Conformational Search for Low-Energy Conformers by the Monte Carlo Method

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We report the statistically average vibrational frequencies and modes of vibration spectra calculated using the density functional theory method for 145 conformers. We use the Monte Carlo method to perform a conformational search of the possible conformers of the triolein molecule [C3H5 (OCOC17H33)3], together with density functional theory method to determine their infrared spectra. The region between 1650 cm–1 to 1850 cm–1 for infrared absorption can indicate the determined vegetal oil that should present triolein, which it is formed from the composition of three oleic acids. Therefore, absorption in this region contributes to the associated vibration, exclusively at the C=O groups. Theoretical infrared data make it possible to identify three absorption bands that comprise a peak at approximately 1750 cm–1 in the average of the spectra associated with the vibrations of the bonds of type C=O. We show that although the average spectra are similar, only a qualitative analysis could be gauged. This study qualitatively shows the formation of an absorption band at approximately 1750 cm–1, which is the origin of the three bands.
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Keywords: INFRARED SPECTROSCOPY; MONTE CARLO METHOD; TRIOLEIN; VEGETABLE OILS

Document Type: Research Article

Publication date: November 1, 2014

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  • Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.
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