| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5388503 | Chemical Physics Letters | 2007 | 7 Pages |
Abstract
QTAIM atomic and bond properties, ionization potential, and O-H bond dissociation energies calculated at the B3LYP/6-311++G(2d,2p) level indicate the natural chalcones bear a significant radical scavenging activity. However, their ionization potentials indicate they decrease the electron-transfer rate between antioxidant and oxygen that yields the pro-oxidative cations less than other natural antioxidants. Rings A and B display slight and similar positive charges, whereas ring B is involved in exocycle delocalization at a larger extension.
Graphical abstractSeveral properties of chalcones (including QTAIM ones) are analysed in relation to their antioxidant activity.Download full-size image
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
MarÃa J. González Moa, Marcos Mandado, M. Natália D.S. Cordeiro, Ricardo A. Mosquera,