Síntese e caracterização de espinélios a base de Cu, Fe e Cr para pigmentos cerâmicos

Inorganic pigment comprises a host lattice, which is part of the chromophore component (usually a transition metal cation) and possible components modifiers, which stabilize, add or restate the properties pigments. Among the materials with spinel, ferrites, and the chromite stand out, because they have broad technological importance in the area of materials, applicability, pigments, catalytic hydrogenation, thin film, ceramic tiles, among others. The present work, pigments containing CuFe2O4, CuCr2O4,e CuFeCrO4, were synthesized by a method that makes use of gelatin as organic precursor using their application to ceramic pigments. The pigments were characterized by X-ray diffraction (XRD), Infrared spectroscopy, scanning electron microscopy (SEM) spectroscopy in the UV-visible and Colorimetry. The results confirmed the feasibility of the synthetic route used, with respect to powders synthesized, there is the formation of spinel phase from 500°C, with an increase in crystallinity and the formation of other phases. The pigments were shown to be crystalline and the desired phases were obtained. The copper chromite have hues ranging from green to black according to the calcination temperature, while the copper chromite doped with iron had brownish. The ferrites showed copper color and darker brown to black, which may indicate an interesting factor because of the importance of black pigment

Síntese e caracterização de espinélios a base de Cu, Fe e Cr para pigmentos cerâmicos

Inorganic pigment comprises a host lattice, which is part of the chromophore component (usually a transition metal cation) and possible components modifiers, which stabilize, add or restate the properties pigments. Among the materials with spinel, ferrites, and the chromite stand out, because they have broad technological importance in the area of materials, applicability, pigments, catalytic hydrogenation, thin film, ceramic tiles, among others. The present work, pigments containing CuFe2O4, CuCr2O4,e CuFeCrO4, were synthesized by a method that makes use of gelatin as organic precursor using their application to ceramic pigments. The pigments were characterized by X-ray diffraction (XRD), Infrared spectroscopy, scanning electron microscopy (SEM) spectroscopy in the UV-visible and Colorimetry. The results confirmed the feasibility of the synthetic route used, with respect to powders synthesized, there is the formation of spinel phase from 500°C, with an increase in crystallinity and the formation of other phases. The pigments were shown to be crystalline and the desired phases were obtained. The copper chromite have hues ranging from green to black according to the calcination temperature, while the copper chromite doped with iron had brownish. The ferrites showed copper color and darker brown to black, which may indicate an interesting factor because of the importance of black pigment

Estudo teórico QTAIM e DFT dos compostos de coordenação: efeito quelato, titanocenos e ligação química

This work is a study of coordination compounds by quantum theory of atoms in molecules (QTAIM), based on the topological analysis of the electron density of molecular systems, both theoretically and experimentally obtained. The coordination chemistry topics which were studied are the chelate effect, bent titanocene and chemical bond in coordination complexes. The chelate effect was investigated according to topological and thermodynamic parameters. The exchange of monodentate ligands on polydentate ligands from same transition metal increases the stability of the complex both from entropy and enthalpy contributions. In some cases, the latter had a higher contribution to the stability of the complex in comparison with entropy. This enthalpic contribution is explained according to topological analysis of the M-ligand bonds where polidentate complex had higher values of electron density of bond critical point, Laplacian of electron density of bond critical point and delocalization index (number of shared electrons between two atoms). In the second chapter, was studied bent titanocenes with bulky cyclopentadienyl derivative π-ligand. The topological study showed the presence of secondary interactions between the atoms of π-ligands or between atoms of π-ligand and -ligand. It was found that, in the case of titanocenes with small difference in point group symmetry and with bulky ligands, there was an nearly linear relationship between stability and delocalization index involving the ring carbon atoms (Cp) and the titanium. However, the titanocene stability is not only related to the interaction between Ti and C atoms of Cp ring, but secondary interactions also play important role on the stability of voluminous titanocenes. The third chapter deals with the chemical bond in coordination compounds by means of QTAIM. The quantum theory of atoms in molecules so far classifies bonds and chemical interactions in two categories: closed shell interaction (ionic bond, hydrogen bond, van der Waals interaction, etc) and shared interaction (covalent bond). Based on topological parameters such as electron density, Laplacian of electron density, delocalization index, among others, was classified the chemical bond in coordination compounds as an intermediate between closed shell and shared interactions

Estudo de complexos de ferro e de cobre com a base de Shiff 3-Meosalen e ligantes de relevância biológica

The goal set for this work was to synthesize and to characterize new iron and copper complexes with the Schiff base 3-MeOsalen and ligands of biological relevance, whose formulas are [Fe(3-MeOsalen)NO2], [Fe(3-MeOsalen)(etil2-dtc)], [Fe(3-MeOsalen)NO] and Na[Cu(3-MeOsalen)NO2]. The compounds were characterized by vibrational spectroscopy in the infrared region (IV) and Electronic spectroscopy in the ultraviolet and visible region (Uv-Vis). From the analysis of infrared spectra, they proved to formation of precursor complexes, as evidenced by changes in the vibrationals frequencies ν(C=N) e ν(C-O) and the emergence of vibrationals modes metal-oxygen and metal-nitrogen. For nitro complexes of iron and copper were observed ν(NO2)ass around 1300 cm-1 e ν(NO2)sim in 1271 cm-1 , indicating that the coordination is done via the nitrogen atom. The complex spectrum [Fe(3-MeOsalen)(etil2-dtc)] exhibited two bands, the ν(C-NR2) in 1508 cm-1 e ν(C-S) in 997 cm-1 , the relevant vibrational modes of coordinating ligand in the bidentate form. For the complex [Fe(3-MeOsalen)NO] was observed a new intense band in 1670 cm-1 related to the ν(NO). With the electronic spectra, the formation of complexes was evidenced by shifts of bands intraligands transitions and the emergence of new bands such as LMCT (p Cl-  d* Fe3+) in [Fe(3-MeOsalen)Cl] and the d-d in [Cu(3-MeOsalen)H2O]. As for the [Fe(3-MeOsalen)NO2] has highlighted the absence of LMCT band present in the precursor complex as for the [Cu(3-MeOsalen)NO2] found that the displacement of the band hipsocrômico d-d on 28 nm. The electronic spectrum of [Fe(3-MeOsalen)(etil2-dtc)] presented LMCT band shifts and changes in intraligantes transitions. With regard to [Fe(3-MeOsalen)NO], revealed a more energetic transitions intraligands regions from the strong character π receiver NO and MLCT band of transition dπFe(II)π*(NO).