Conformational properties of quercetin: quantum chemistry investigation
DOI:
https://doi.org/10.15407/dopovidi2014.03.153Keywords:
conformational properties, quercetinAbstract
The conformational analysis performed at the MP2/6–311++G(d,p)//DFT B3LYP/6-31G(d,p) theory level reveals as many as 12 conformations of a quercetin molecule with relative Gibbs energies from 0 to 5.4 kcal/mole. The spatial structure of the most energetically favorable conformation and its geometric characteristics have been found. It is found that a molecule of quercetin in the crystal state becomes much deformed to a nonplanar structure.
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