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Journal of Chemistry
Volume 2017 (2017), Article ID 3281684, 14 pages
Research Article

Quantum Chemical Investigation on the Antioxidant Activity of Neutral and Anionic Forms of Juglone: Metal Chelation and Its Effect on Radical Scavenging Activity

1Department of Chemistry, Faculty of Science, University of Dschang, P.O. Box 67, Dschang, Cameroon
2Department of Chemistry, Faculty of Science, University of Douala, P.O. Box 24157, Douala, Cameroon
3Department of Inorganic Chemistry, Faculty of Science, University of Yaoundé I, P.O. Box 812, Yaoundé, Cameroon

Correspondence should be addressed to Julius Numbonui Ghogomu; moc.liamtoh@ujujsgohg

Received 5 March 2017; Accepted 3 May 2017; Published 31 May 2017

Academic Editor: Zhongfang Chen

Copyright © 2017 Aymard Didier Fouegue Tamafo et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.


The chelation ability of divalent Mg, Ca, Fe, Co, Ni, Cu, Zn, and monovalent Cu ions by neutral and anionic forms of juglone has been investigated at DFT/B3LYP/6-31+G(d,p) level of theory in gas and aqueous phases. It is noteworthy that only the 1 : 1 stoichiometry was considered herein. The effects of these metals on the radical scavenging activity of neutral juglone were evaluated via the usual descriptors of hydrogen atom transfer. According to our results, metal chelation by the two forms of juglone was spontaneous and exothermic in both media. Based on the binding energies, Cu(II) ion showed the highest affinity for the ligands. QTAIM analyses identified the metal-ligand bonds as intermediate type interactions in all the chelates, except those of Ca and Mg. It was also found that the chelates were better radical scavengers than the ligands. In the gas phase, the scavenging activity of the compounds was found to be governed by direct hydrogen atom transfer, the Co(II) chelate being the most reactive. In the aqueous phase also, the sequential proton loss electron transfer was preferred by all the molecules, while the Cu(II) chelates were the most reactive.