Influence of catecholic ring torsion on hydroxyflavones

Systematic quantum chemical investigation of quercetin and selected eight mono- and bihydroxyflavonols is presented. Structural analysis based on the Density Functional Theory showed that the energetically preferred conformation of flavonols substituted at the C5 and C3 atoms by a hydroxyl group is...

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Veröffentlicht in:	Acta Chimica Slovaca 2020-04, Vol.13 (1), p.49-55
Hauptverfasser:	Michalík, Martin, Biela, Monika, Cagardová, Denisa, Lukeš, Vladimír
Format:	Artikel
Sprache:	eng
Schlagworte:	BDE Density functional theory Electron transitions Flavonols Hydrogen bonds hydroxyflavones Hydroxyl groups Molecular orbitals Phase transitions Quantum chemistry Structural analysis Time dependence torsion
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