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- W1992172362 endingPage "2038" @default.
- W1992172362 startingPage "2017" @default.
- W1992172362 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." @default.
- W1992172362 created "2016-06-24" @default.
- W1992172362 creator A5024738927 @default.
- W1992172362 date "2010-05-03" @default.
- W1992172362 modified "2023-10-14" @default.
- W1992172362 title "A Systematic Computational Study on Flavonoids" @default.
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- W1992172362 doi "https://doi.org/10.3390/ijms11052017" @default.
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