Intramolecular hydrogen bonds in a quercetin molecule: a study by the method of analysis of the electron density
DOI:
https://doi.org/10.15407/dopovidi2014.07.165Keywords:
electron density, hydrogen bonds, quercetin moleculeAbstract
Using the method of analysis of the electron density at the level of the theory DFT B3LYP/6-31++G(d,p), it is shown that each of twelve stable conformers of a quercetin molecule has three intramolecular H-bonds - two OH. . .O and one CH. . .O, whose energies lie within 3.16–6.09 kcal/mol. Moreover, the total energy of H-bonds in each conformer is a little bit higher than the value of 13 kcal/mol. For the most energetically favorable conformer, it is shown that the H-bond CH. . .O is quite flexible and is broken when the modified phenyl ring is turned relative to the plane of the molecule by an angle of more than 45 degrees.
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