RT info:eu-repo/semantics/article
T1 A systematic computational study on flavonoids
A1 Aparicio Martínez, Santiago
K1 flavonoids
K1 DFT
K1 hydrogen bonding
K1 AIM
K1 NBO
K1 Química física
K1 Chemistry, Physical and theoretical
AB 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.
PB MDPI
SN 1422-0067
YR 2010
FD 2010-05
LK http://hdl.handle.net/10259/4799
UL http://hdl.handle.net/10259/4799
LA eng
DS Repositorio Institucional de la Universidad de Burgos
RD 24-nov-2024