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A Systematic Computational Study on Flavonoids
Department of Chemistry, University of Burgos, 09001 Burgos, Spain
Received: 1 March 2010; in revised form: 27 April 2010 / Accepted: 27 April 2010 / Published: 3 May 2010
Abstract: 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.
Keywords: flavonoids; DFT; hydrogen bonding; AIM; NBO
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Aparicio, S. A Systematic Computational Study on Flavonoids. Int. J. Mol. Sci. 2010, 11, 2017-2038.
Aparicio S. A Systematic Computational Study on Flavonoids. International Journal of Molecular Sciences. 2010; 11(5):2017-2038.
Aparicio, Santiago. 2010. "A Systematic Computational Study on Flavonoids." Int. J. Mol. Sci. 11, no. 5: 2017-2038.