2026-09-16T19:43:58Zhttps://riubu.ubu.es/oai/requestoai:riubu.ubu.es:10259/47992021-11-10T09:38:18Zcom_10259_4323com_10259_5086com_10259_2604col_10259_4330
Repositorio Institucional de la Universidad de Burgos
author
Aparicio Martínez, Santiago
2018-05-21T11:03:00Z
2018-05-21T11:03:00Z
2010-05
1422-0067
http://hdl.handle.net/10259/4799
10.3390/ijms11052017
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.
eng
Attribution 3.0 Unported
flavonoids
DFT
hydrogen bonding
AIM
NBO
A systematic computational study on flavonoids
info:eu-repo/semantics/article
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URL
https://riubu.ubu.es/bitstream/10259/4799/1/Aparicio-IJMS_2010.pdf
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https://riubu.ubu.es/bitstream/10259/4799/6/Aparicio-IJMS_2010.pdf.txt
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Aparicio-IJMS_2010.pdf.txt