Resonance Raman Spectrum of a ll-trans-Spheroidene. DFT Analysis and Isotope Labeling

Density-functional theory has been applied to analyze the resonance Raman spectrum of the carotenoid all-trans-spheroidene. Besides natural-abundance spheroidene, 19 2H- or 13C-containing isotopomers have been taken into consideration. Calculated frequencies are found to be in excellent agreement wi...

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Published in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2002-10, Vol.106 (41), p.9463-9469
Main Authors: Dokter, A. M, van Hemert, M. C, In ‘t Velt, C. M, van der Hoef, K, Lugtenburg, J, Frank, H. A, Groenen, E. J. J
Format: Article
Language:English
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Summary:Density-functional theory has been applied to analyze the resonance Raman spectrum of the carotenoid all-trans-spheroidene. Besides natural-abundance spheroidene, 19 2H- or 13C-containing isotopomers have been taken into consideration. Calculated frequencies are found to be in excellent agreement with experiment. In particular, the observed variation of vibrational frequencies with isotopic composition is nicely reproduced, which proves the assignments. A simple estimate of the resonance Raman intensities correctly predicts which vibrational transitions are resonance enhanced. Density-functional theory is well suited to describe the normal-mode structure of a molecule as large as a carotenoid.
ISSN:1089-5639
1520-5215
DOI:10.1021/jp026164e