Journal
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Volume 109, Issue -, Pages 116-124Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.saa.2013.01.038
Keywords
Phytochemicals; Chemoprevention; Flavones; Raman; FTIR; DFT calculations
Categories
Funding
- Portuguese Foundation for Science and Technology [PEst-OE/QUI/UI0070/2011]
- [SFRH/BD/40235/2007]
- Fundação para a Ciência e a Tecnologia [SFRH/BD/40235/2007] Funding Source: FCT
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The conformational preferences of a series of hydroxyflavones were studied by Raman and FTIR spectroscopies, coupled to Density Functional Theory calculations. Special attention was paid to the effect of hydroxyl substitution, due to its importance on the biological activity of these compounds. Their conformational preferences were found to be determined mainly by the orientation of the hydroxylic groups at C-7 and within the catechol moiety, leading to the occurrence of distinct conformers in the solid state. A complete assignment of the experimental spectra was carried out for these molecules, in the light of their most stable conformers and the corresponding predicted vibrational pattern. (C) 2013 Elsevier B.V. All rights reserved.
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