title: Vibrational spectra of palladium 5-nitrofuryl thiosemicarbazone complexes: experimental and theoretical study.
abstract: The vibrational spectroscopic behavior of a series of 16 palladium(II) complexes with 8 bioactive nitrofuran containing thiosemicarbazones as ligands has been studied in the solid state. The IR and Raman spectra of these complexes and the free nitrofuran thiosemicarbazone ligands were recorded and analyzed. Experimental spectra were satisfactorily described by density functional theory (DFT) calculations. The combination of experimental and theoretical methods allowed us to perform the characterization of the main vibrations that show the mode of coordination of the thiosemicarbazone moiety to palladium even though these vibration bands are located in spectral regions showing a complicated pattern due to the presence of vibrations of the nitrofuran moiety and combination modes involving furan vibrations. A characteristic vibrational spectroscopic pattern has been defined for Pd(II) 5-nitrofuryl thiosemicarbazone complexes. This systematic knowledge may be useful for the analysis of the spectroscopic behavior of other coordination compounds holding the 5-nitrofuran thiosemicarbazone moiety.
authors.affiliation: Cátedra de Química Inorgánica, Departamento Estrella Campos, Facultad de Química, Universidad de la República, Montevideo, Uruguay. dgambino@fq.edu.uy
authors.forename: Dinorah
authors.initials: D
authors.lastname: Gambino
authors.forename: Lucía
authors.initials: L
authors.lastname: Otero
authors.forename: Marisol
authors.initials: M
authors.lastname: Vieites
authors.forename: Mariana
authors.initials: M
authors.lastname: Boiani
authors.forename: Mercedes
authors.initials: M
authors.lastname: González
authors.forename: Enrique J
authors.initials: EJ
authors.lastname: Baran
authors.forename: Hugo
authors.initials: H
authors.lastname: Cerecetto
mesh_terms: D000977:Antiparasitic Agents / Q000138:chemical synthesis / Q000737:chemistry; D014355:Chagas Disease / Q000188:drug therapy; D018360:Crystallography, X-Ray; D015195:Drug Design; D006801:Humans; D008024:Ligands; D015394:Molecular Structure; D009942:Organometallic Compounds / Q000138:chemical synthesis / Q000737:chemistry*; D010165:Palladium / Q000737:chemistry*; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D013882:Thiosemicarbazones / Q000138:chemical synthesis / Q000737:chemistry*
chemical_list: D000977:Antiparasitic Agents; D008024:Ligands; D009942:Organometallic Compounds; D013882:Thiosemicarbazones; D010165:Palladium