Next Article in Journal
Stem Cell-Based Neuroprotective and Neurorestorative Strategies
Previous Article in Journal
Isolation and Characterization of Novel Microsatellite Markers in Pomegranate (Punica granatum L.)
Article Menu

Export Article

Open AccessArticle
Int. J. Mol. Sci. 2010, 11(5), 2017-2038;

A Systematic Computational Study on Flavonoids

Department of Chemistry, University of Burgos, 09001 Burgos, Spain
Received: 1 March 2010 / Revised: 27 April 2010 / Accepted: 27 April 2010 / Published: 3 May 2010
(This article belongs to the Section Physical Chemistry, Theoretical and Computational Chemistry)
Full-Text   |   PDF [531 KB, uploaded 19 June 2014]   |  


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. View Full-Text
Keywords: flavonoids; DFT; hydrogen bonding; AIM; NBO flavonoids; DFT; hydrogen bonding; AIM; NBO

Graphical abstract

This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

Share & Cite This Article

MDPI and ACS Style

Aparicio, S. A Systematic Computational Study on Flavonoids. Int. J. Mol. Sci. 2010, 11, 2017-2038.

Show more citation formats Show less citations formats

Related Articles

Article Metrics

Article Access Statistics



[Return to top]
Int. J. Mol. Sci. EISSN 1422-0067 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
Back to Top