Synthesis, DFT calculations of structure, vibrational and thermal decomposition studies of the metal complex Pb[Mn(C3H2O4)2(H2O)2]

• Published in: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Vol. 141; pp. 233 - 238
• Main Authors: Gil, Diego M., Carbonio, Raúl E., Gómez, María Inés
• Format: Journal Article
• Language: English
• Published: England Elsevier B.V 15.04.2015
• Subjects: Coordination Complexes - chemical synthesis; Coordination Complexes - chemistry; DFT calculations; IR and Raman spectroscopy; Metallo-organic complex; Metals - chemistry; Models, Molecular; Powder diffraction; Powders; Quantum Theory; Spectrum Analysis, Raman; Temperature; Thermal decomposition; Vibration; Water; X-Ray Diffraction; IR and Raman spectroscopy; Powder diffraction; Metallo-organic complex; Thermal decomposition; DFT calculations
• ISSN: 1386-1425; 1873-3557
• DOI: 10.1016/j.saa.2015.01.057

IR and Raman spectra of Pb[Mn(C3H2O4)2(H2O)2] and the optimized molecular structure. [Display omitted] •The metallo-organic complex Pb[Mn(C3H2O4)2(H2O)2] was synthesized and characterized.•The complex crystallizes in the hexagonal crystal system, space group P63/mcm.•The vibrational behavior of the complex Pb[Mn(C3H2O4)2(H2O)2] was analyzed using IR and Raman spectroscopy.•The thermal treatments of Pb[Mn(C3H2O4)2(H2O)2] in air produce the mixed oxide Pb2MnO4 with PbO as impurity. 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.