Spectroscopic Studies and DFT Calculations of Cimetidine Complexes with Transition Metal Ions
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| Format: | Artículo científico |
| Language: | en |
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Sociedad Química de México
2013
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| author | Daniela Olea-Román |
| author_facet | Daniela Olea-Román |
| contents | Spectroscopic Studies and DFT Calculations of Cimetidine Complexes with Transition Metal Ions Daniela Olea-Román Juan Carlos Villeda-García Raúl Colorado-Peralta Alejandro Solano-Peralta Mario Sanchez Irán F. Hernández-Ahuactzi Silvia Elena Castillo-Blum Multidisciplinaria (Ciencias Naturales y Exactas) Cimetidine DFT calculations transition metals structural analysis coordination compounds The coordination behavior of the antiulcer drug cimetidine (cime) towards transition metal ions was investigated. The synthesis and characterization of [Cr(cime) 2 Cl 2 ]Cl·3H 2 O, [Co(cime)Cl 2 ]·5H 2 O, [Co(cime) 3 Cl]Cl·3H 2 O, [Ni(cime)Cl 2 (H 2 O) 2 ]·H 2 O, [Cu(cime)Cl 2 ]·2H 2 O, [Cu(cime) 2 Cl(H 2 O)]Cl·H 2 O, [Cu(cime) 3 Cl 2 ]·3H 2 O, [Cu 2 (cime)Cl 4 ], and [Zn(cime)Cl 2 ]·1.5H 2 O are discussed, where cime acts as monoden - tate (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. 2013 artículo científico 1870-249X https://www.redalyc.org/articulo.oa?id=47529964011 en http://www.redalyc.org/revista.oa?id=475 Journal of the Mexican Chemical Society application/pdf Sociedad Química de México Journal of the Mexican Chemical Society (México) Num.3 Vol.57 |
| format | Artículo científico |
| id | redalyc_47529964011 |
| institution | Redalyc |
| language | en |
| publishDate | 2013 |
| publisher | Sociedad Química de México |
| spellingShingle | Spectroscopic Studies and DFT Calculations of Cimetidine Complexes with Transition Metal Ions Daniela Olea-Román Multidisciplinaria (Ciencias Naturales y Exactas) Cimetidine DFT calculations transition metals structural analysis coordination compounds Spectroscopic Studies and DFT Calculations of Cimetidine Complexes with Transition Metal Ions Daniela Olea-Román Juan Carlos Villeda-García Raúl Colorado-Peralta Alejandro Solano-Peralta Mario Sanchez Irán F. Hernández-Ahuactzi Silvia Elena Castillo-Blum Multidisciplinaria (Ciencias Naturales y Exactas) Cimetidine DFT calculations transition metals structural analysis coordination compounds The coordination behavior of the antiulcer drug cimetidine (cime) towards transition metal ions was investigated. The synthesis and characterization of [Cr(cime) 2 Cl 2 ]Cl·3H 2 O, [Co(cime)Cl 2 ]·5H 2 O, [Co(cime) 3 Cl]Cl·3H 2 O, [Ni(cime)Cl 2 (H 2 O) 2 ]·H 2 O, [Cu(cime)Cl 2 ]·2H 2 O, [Cu(cime) 2 Cl(H 2 O)]Cl·H 2 O, [Cu(cime) 3 Cl 2 ]·3H 2 O, [Cu 2 (cime)Cl 4 ], and [Zn(cime)Cl 2 ]·1.5H 2 O are discussed, where cime acts as monoden - tate (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. 2013 artículo científico 1870-249X https://www.redalyc.org/articulo.oa?id=47529964011 en http://www.redalyc.org/revista.oa?id=475 Journal of the Mexican Chemical Society application/pdf Sociedad Química de México Journal of the Mexican Chemical Society (México) Num.3 Vol.57 |
| title | Spectroscopic Studies and DFT Calculations of Cimetidine Complexes with Transition Metal Ions |
| topic | Multidisciplinaria (Ciencias Naturales y Exactas) Cimetidine DFT calculations transition metals structural analysis coordination compounds |
| url | https://www.redalyc.org/articulo.oa?id=47529964011 |