Abstract

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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