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Resonance Raman Spectra of Carotenoid Molecules: Influence of Methyl Substitutions

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† Theoretical Physics Department, Faculty of Physics, Vilnius University, Saulėtekio al. 9, LT-10222 Vilnius, Lithuania
‡ Center for Physical Sciences and Technology, A. Gostauto 11, LT-01108 Vilnius, Lithuania
§ Institut de Biologie et de Technologie de Saclay, CEA, UMR 8221 CNRS, University Paris Sud, CEA Saclay, 91191 Gif sur Yvette, France
∥ Department of Energy and Biotechnology and Department of Chemistry, Myong Ji University, Myongji-Ro 116, Cheoin-Gu, Yongin, Gyeonggi-Do 449-728, Korea
Cite this: J. Phys. Chem. A 2015, 119, 1, 56–66
Publication Date (Web):December 4, 2014
https://doi.org/10.1021/jp510426m
Copyright © 2014 American Chemical Society
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    Abstract

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    We report here the resonance Raman spectra and the quantum chemical calculations of the Raman spectra for β-carotene and 13,13′-diphenyl-β-carotene. The first aim of this approach was to test the robustness of the method used for modeling β-carotene, and assess whether it could accurately predict the vibrational properties of derivatives in which conjugated substituents had been introduced. DFT calculations, using the B3LYP functional in combination with the 6-311G(d,p) basis set, were able to accurately predict the influence of two phenyl substituents connected to the β-carotene molecule, although these deeply perturb the vibrational modes. This experimentally validated modeling technique leads to a fine understanding of the origin of the carotenoid resonance Raman bands, which are widely used for assessing the properties of these molecules, and in particular in complex media, such as binding sites provided by biological macromolecules.

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