Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/45061
Title: A conformational study of hydroxyflavones by vibrational spectroscopy coupled to DFT calculations
Authors: Machado, N.F.L. 
Batista de Carvalho, L. A. E. 
Otero, J.C. 
Marques, M.P.M. 
Keywords: Flavones; Models, Molecular; Molecular Conformation; Spectroscopy, Fourier Transform Infrared; Spectrum Analysis, Raman
Issue Date: 1-Jan-2013
Serial title, monograph or event: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
Volume: 109
Abstract: 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.
URI: http://hdl.handle.net/10316/45061
DOI: 10.1016/j.saa.2013.01.038
10.1016/j.saa.2013.01.038
Rights: openAccess
Appears in Collections:FCTUC Ciências da Vida - Artigos em Revistas Internacionais

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