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Journal of the Mexican Chemical Society

Print version ISSN 1870-249X


OLEA-ROMAN, Daniela et al. Spectroscopic Studies and DFT Calculations of Cimetidine Complexes with Transition Metal Ions. J. Mex. Chem. Soc [online]. 2013, vol.57, n.3, pp.230-238. ISSN 1870-249X.

The coordination behavior of the antiulcer drug cimetidine (cime) towards transition metal ions was investigated. The synthesis and characterization of [Cr(cime)2Cl2]Cl·3H2O, [Co(cime)Cl2]·5H2O, [Co(cime)3Cl]Cl·3H2O, [Ni(cime)Cl2(H2O)2]·H2O, [Cu(cime)Cl2]·2H2 O, [Cu(cime)2Cl(H2O)]Cl·H2O, [Cu(cime)3Cl2]·3H2O, [Cu2(cime)Cl4], and [Zn(cime)Cl2]·1.5H2O are discussed, where cime acts as monodentate (imidazole N3) or bidentate ligand (N3 and S8). IR, UV-vis, EPR and NMR spectroscopies, mass spectrometry (FAB+), were employed for the characterization. In order to identify the most reactive areas of cimetidine, the electrostatic potential map of the ligand was calculated; also the structures of minimum energy of the coordination compounds were modeled using DFT (B3LYP/def2-TZVP) calculations.

Keywords : cimetidine; coordination compounds; spectroscopic characterization; transition metals; DFT calculations; structural analysis.

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