| Title | Conformational properties of quercetin: quantum chemistry investigation |
| Publication Type | Journal Article |
| Year of Publication | 2014 |
| Authors | Protsenko, IO, Hovorun, DM |
| Abbreviated Key Title | Dopov. Nac. akad. nauk Ukr. |
| DOI | 10.15407/dopovidi2014.03.153 |
| Issue | 3 |
| Section | Biology |
| Pagination | 153-157 |
| Date Published | 3/2014 |
| Language | Ukrainian |
| Abstract | 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. |
| Keywords | conformational properties, quercetin |
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