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Título : A systematic computational study on flavonoids
Autor : Aparicio Martínez, Santiago
Publicado en: International Journal of Molecular Sciences. 2010, V. 11, n. 5, 2017-2038
Editorial : MDPI
Fecha de publicación : may-2010
ISSN : 1422-0067
DOI: 10.3390/ijms11052017
Resumen : 17 selected flavones derivatives, flavonoids, were analyzed through a systematic B3LYP∕6-311++G** computational study with the aim of understanding the molecular factors that determine their structural and energetic properties in gas phase. Flavonoids were selected in a systematic way to infer the effect of the number and relative positions of hydroxyl groups on molecular properties. Different conformers for each flavonoid were analyzed and the strength and topology of the intramolecular hydrogen bonds studied through the computation of the corresponding torsional profiles. Atoms in a Molecule, and Natural Bond Orbital methodology was applied to the analysis of charge distribution along the studied molecules, and the intramolecular hydrogen bonds. Molecular shapes were studied through full geometry optimization, and the position of the catechol ring analyzed through dihedral scans.
Palabras clave: flavonoids
DFT
hydrogen bonding
AIM
NBO
Materia: Química física
Chemistry, Physical and theoretical
Licencia: http://creativecommons.org/licenses/by/3.0/
URI : http://hdl.handle.net/10259/4799
Versión del editor: https://doi.org/10.3390/ijms11052017
Aparece en las colecciones: Artículos AdF

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