Synthesis and Spectroscopic Determination of the Coordination Differences of Cadmium and Zinc Complexes of Dehydroacetic Acid with Pyridine and g -Picoline

Erika Martins de Carvalho*, Roselene Ribeiro Riente and José Daniel Figueroa Villar
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Erika Martins de Carvalho*: Instituto de Tecnologia em Fármacos, Farmanguinhos/ FIOCRUZ. Rua Sizenando Nabuco, 100, Manguinhos, 21041-250, Rio de Janeiro, RJ, Brazil
Roselene Ribeiro Riente: Instituto de Tecnologia em Fármacos, Farmanguinhos/ FIOCRUZ. Rua Sizenando Nabuco, 100, Manguinhos, 21041-250, Rio de Janeiro, RJ, Brazil
José Daniel Figueroa Villar: Grupo de Química Medicinal, Departamento de Química, Instituto Militar de Engenharia, Praça General Tibúrcio, 80, Urca, 22290-270, Rio de Janeiro, RJ, Brazil

Academic Journal of Chemistry, 2019, vol. 4, issue 9, 81-89

Abstract: Various complexes of DHA with transition-metal cations are known for their antifungal properties. Here, four novel Zn and Cd complexes were prepared via the substitution of water by pyridine andg-picoline using Zn(DHA)2(H2O)2 (2) and Cd(DHA)2(H2O)2 (3) as starting materials. The products were characterized by IR, UV, elemental analysis, TGA and NMR techniques, including correlation times and intermolecular distance measurements using the NULL pulse sequence. The experimental data were compared to the molecular modeling results using DFT and the semiempirical method PM3, confirming that the pentacoordinated Zn complexes have bipyramidal geometry while the Cd complexes have the expected octahedral geometry. These results show that substitution of Zn by Cd leads to an important modification of the coordination structure, especially when strong ligands are involved.

Keywords: Zinc-Cadmium exchange; Coordination geometry difference; Dehydroacetic acid; Bipyramidal geometry; NULL; Molecular modeling (search for similar items in EconPapers)
Date: 2019
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Persistent link: https://EconPapers.repec.org/RePEc:arp:ajcarp:2019:p:81-89

DOI: 10.32861/ajc.49.81.89

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