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

Authors

  • Daniela Olea-Román Universidad Nacional Autónoma de México
  • Juan Carlos Villeda-García Universidad Nacional Autónoma de México
  • Raúl Colorado-Peralta 1. Universidad Nacional Autónoma de México 2. Universidad Veracruzana
  • Alejandro Solano-Peralta Universidad Nacional Autónoma de México
  • Mario Sanchez Centro de Investigación en Materiales Avanzados, S.C.
  • Irán F. Hernández-Ahuactzi Centro de Investigación en Materiales Avanzados, S.C.
  • Silvia Elena Castillo-Blum Universidad Nacional Autónoma de México

DOI:

https://doi.org/10.29356/jmcs.v57i3.211

Keywords:

cimetidine, coordination compounds, spectroscopic characterization, transition metals, DFT calculations, structural analysis

Abstract

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]·2H2O, [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.

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Author Biographies

Daniela Olea-Román, Universidad Nacional Autónoma de México

Departamento de Química Inorgánica

Juan Carlos Villeda-García, Universidad Nacional Autónoma de México

Departamento de Química Inorgánica

Raúl Colorado-Peralta, 1. Universidad Nacional Autónoma de México 2. Universidad Veracruzana

  1. Departamento de Química Inorgánica
  2. Facultad de Ciencias Químicas

Alejandro Solano-Peralta, Universidad Nacional Autónoma de México

Unidad de Servicios y Apoyo a la Investigación, Facultad de Química

Silvia Elena Castillo-Blum, Universidad Nacional Autónoma de México

Departamento de Química Inorgánica

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Published

2017-10-12

Issue

Vol. 57 No. 3 (2013): Special Issue on Bioinorganic Chemistry

Section

Regular Articles

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