paper20151

Pyrazinamide drug interacting with Co(III) and Zn(II) metal ions based

on 2,20-bipyridine and 1,10-phenanthroline ligands: Synthesis, studies

and crystal structure, DFT calculations and antibacterial assays

Hossein Chiniforoshan a,⇑, Zahra Sadeghian Radani a, Leila Tabrizi a, Hossein Tavakol a,

Journal of Molecular Structure 1081 (2015) 237–243

Mohammad R. Sabzalian b, Gholamhossein Mohammadnezhad a, Helmar Görls c, Winfried Plass c

a Department of Chemistry, Isfahan University of Technology, Isfahan 84156-83111, Iran

b Department of Agronomy and Plant Breeding, College of Agriculture, Isfahan University of Technology, Isfahan 84156-83111, Iran

c Institute of Inorganic and Analytical Chemistry, Friedrich Schiller University Jena, Humboldtstr. 8, D-07743 Jena, Germany

Abstract

Three novel compounds, [Co(PZAH)(bipy)2](ClO4)2 (1), [Zn(PZAH)(bipy)2]ClO4 (2), [Zn(PZAH)(phen)2]ClO4

(3), which PZAH2 = pyrazinamide, bipy = 2,20-bipyridine, phen = 1,10-phenanthroline, were synthesized

and characterized by elemental analysis, IR, 1H NMR and electronic absorption spectroscopies. The crystal

structure of 1 has been determined in an orthorhombic Pbca space group. The binding modes of the

ligands in complex 1 were established by means of molecular modeling of the complex, and calculation

of their IR and absorption spectra DFT calculations. The calculated FT-IR and UV–Vis data are in good

agreement with the experimental results, and confirmed the experimental one. In addition to DFT calculations

of the complex 1, natural bond orbital (NBO) was performed to obtain atomic charges. Biological

studies also showed the antibacterial activity of complexes 1–3 against Gram-positive and Gram-negative

bacterial strains.

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