A Hidden Side of the Conformational Mobility of the Quercetin Molecule Caused by the Rotations of the O3H, O5H and O7H Hydroxyl Groups: <i>In Silico</i> Scrupulous Study

A Hidden Side of the Conformational Mobility of the Quercetin Molecule Caused by the Rotations of the O3H, O5H and O7H Hydroxyl Groups: <i>In Silico</i> Scrupulous Study

In this study at the MP2/6-311++G(2df,pd)//B3LYP/6-311++G(d,p) level of quantum-mechanical theory it was explored conformational variety of the isolated quercetin molecule due to the mirror-symmetrical hindered turnings of the O3H, O5H and O7H hydroxyl groups, belonging to the A and C rings, around...

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Bibliographic Details
Main Authors: Ol’ha O. Brovarets’, Dmytro M. Hovorun
Format: Article
Language:English
Published: MDPI AG 2020-02-01
Series:Symmetry
Subjects:
quercetin molecule
conformational mobility
transition state
hydroxyl group
enantiomer
mirror symmetry
point symmetry
unusual h-bond
quantum-mechanical calculation
aim analysis
Online Access:https://www.mdpi.com/2073-8994/12/2/230

Internet

https://www.mdpi.com/2073-8994/12/2/230

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