Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/27249
Title: A conformational study of hydroxylated isoflavones by vibrational spectroscopy coupled with DFT calculations
Authors: Machado, N. F. L. 
Carvalho, L. A. E. Batista de 
Otero, J. C. 
Marques, M. P. M. 
Keywords: Phytochemicals; Isoflavones; Chemoprevention; Raman; FTIR; DFT calculations
Issue Date: Sep-2013
Publisher: Elsevier
Citation: MACHADO, N. F. L. [et. al] - A conformational study of hydroxylated isoflavones by vibrational spectroscopy coupled with DFT calculations. "Vibrational Spectroscopy". ISSN 0924-2031. Vol. 68 (2013) p. 257-265
Serial title, monograph or event: Vibrational Spectroscopy
Volume: 68
Abstract: The conformational preferences of a series of hydroxylated isoflavones were studied by optical vibrational spectroscopy (FTIR and Raman) coupled with density functional theory (DFT) calculations. Special attention was paid to the effect of the hydroxyl substitution, due to the importance of this group in the biological activity of these systems. The isoflavones investigated – daidzein, genistein and formononetin – were shown to exist in distinct conformations in the solid state, namely regarding the orientation of the hydroxylic groups at C7 and within the catechol moiety, that are determinant factors for their conformational behaviour and antioxidant ability. In the light of the most stable conformers obtained for each molecule, a complete assignment of their experimental vibrational spectra was performed.
URI: http://hdl.handle.net/10316/27249
ISSN: 0924-2031
DOI: 10.1016/j.vibspec.2013.08.010
Rights: openAccess
Appears in Collections:FCTUC Ciências da Vida - Artigos em Revistas Internacionais

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