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Bioinorganic Chemistry and Applications
Volume 2017, Article ID 5237865, 15 pages
Research Article

A DFT Study of Structural and Bonding Properties of Complexes Obtained from First-Row Transition Metal Chelation by 3-Alkyl-4-phenylacetylamino-4,5-dihydro-1H-1,2,4-triazol-5-one and Its Derivatives

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 Désiré Bikélé Mama; rf.oohay@amamelekib and Julius Numbonui Ghogomu; moc.liamtoh@ujujsgohg

Received 12 December 2016; Accepted 3 May 2017; Published 3 July 2017

Academic Editor: Konstantinos Tsipis

Copyright © 2017 Hubert Jean Nono 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.

Supplementary Material

Figure 1S reveals the fact that the neutral ligands adopted only the coordination (O2, O3). In the whole, Table 1S-3S display the fact that the impact of the substitution on the geometrical parameters of deprotonated ADPHT ligand-metal complexes is almost minor for divalent metal cation. The highest M-O2 bond distance obtained for 8A complex is due to the monodental preference of Cu+ cation. Higher X-H bond distances observed (Figure 2S) for C1-H1 revealed that these bonds are more labile in gas phase. This fact is not affected by the solvation (Figure 3S). The analysis of LUMO-HOMO gap values (Table 4S) reveals that the neutral ligands are more stable than their deprotonated homologues. The NBO analysis exhibits the fact that the metal chelation highly reduces the interaction between atoms around the metal cation and the adjacent bonds (Table 5S). In the same vein, it is important to underlined that this chelation also decreases the proton affinity and proton affinity free energy. This indicates the enhancement of the antioxidant capacity by this chelation.

  1. Supplementary Material