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J Phys Chem A. 2015 Jan 8;119(1):56-66. doi: 10.1021/jp510426m. Epub 2014 Dec 16.

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.


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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