Spectroscopic Studies and DFT Calculations of Cimetidine Complexes with Transition Metal Ions

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.

Bibliographic Details

Main Authors:	Olea-Román,Daniela, Villeda-García,Juan Carlos, Colorado-Peralta,Raúl, Solano-Peralta,Alejandro, Sanchez,Mario, Hernández-Ahuactzi,Irán F., Castillo-Blum,Silvia Elena
Format:	Digital revista
Language:	English
Published:	Sociedad Química de México A.C. 2013
Online Access:	http://www.scielo.org.mx/scielo.php?script=sci_arttext&pid=S1870-249X2013000300011
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