title: Synthesis, DFT calculations of structure, vibrational and thermal decomposition studies of the metal complex Pb[Mn(C3H2O4)2(H2O)2].
abstract: The metallo-organic complex Pb[Mn(C3H2O4)2(H2O)2] was synthesized and characterized by IR and Raman spectroscopy and powder X-ray diffraction methods. The cell parameters for the complex were determined from powder X-ray diffraction using the autoindexing program TREOR, and refined by the Le Bail method with the Fullprof program. A hexagonal unit cell was determined with a=b=13.8366(7)Å, c=9.1454(1)Å, γ=120°. The DFT calculated geometry of the complex anion [Mn(C3H2O4)2(H2O)2](2-) is very close to the experimental data reported for similar systems. The IR and Raman spectra and the thermal analysis of the complex indicate that only one type of water molecules is present in the structure. The thermal decomposition of Pb[Mn(C3H2O4)2(H2O)2] at 700 °C in air produces PbO and Pb2MnO4 as final products. The crystal structure of the mixed oxide is very similar to that reported for Pb3O4.
authors: INQUINOA - CONICET, Instituto de Química Física, Facultad de Bioquímica, Química y Farmacia, Universidad Nacional de Tucumán, San Lorenzo 456, T4000CAN San Miguel de Tucumán, Argentina. Electronic address: dmgil@fbqf.unt.edu.ar.
authors: Diego M
authors: DM
authors: Gil
authors: INFIQC - CONICET, Departamento de Físico Química, Facultad de Ciencias Químicas, Universidad Nacional de Córdoba, Ciudad Universitaria, X5000HUA Córdoba, Argentina.
authors: Raúl E
authors: RE
authors: Carbonio
authors: Instituto de Química Inorgánica, Facultad de Bioquímica, Química y Farmacia, Universidad Nacional de Tucumán, Ayacucho 471, 4000 San Miguel de Tucumán, Argentina. Electronic address: mgomez@fbqf.unt.edu.ar.
authors: María Inés
authors: MI
authors: Gómez
mesh_terms: D056831:Coordination Complexes / Q000138:chemical synthesis* / Q000737:chemistry*; D008670:Metals / Q000737:chemistry*; D008958:Models, Molecular; D011208:Powders; D011789:Quantum Theory; D013059:Spectrum Analysis, Raman; D013696:Temperature; D014732:Vibration; D014867:Water; D014961:X-Ray Diffraction
chemical_list: D056831:Coordination Complexes; D008670:Metals; D011208:Powders; D014867:Water
keywords: DFT calculations; IR and Raman spectroscopy; Metallo-organic complex; Powder diffraction; Thermal decomposition