RESUMO
A new series of 13 pyrazole-derivative compounds with potential antifungal activity were synthetized with good yields. The series have the (E)-2-((1-(R)-3,5-dimethyl-1H-pyrazol-4-yl)diazenyl)phenol general structure and were characterized by means of X-ray diffraction, UV-Vis, FTIR, 1H-NMR, 13C-NMR, and two-dimensional NMR experiments. This experimental characterization was complemented by DFT simulations. A deep insight regarding molecular reactivity was accomplished employing a conceptual DFT approach. In this sense, dual descriptors were calculated at HF and DFT level of theory and GGV spin-density Fukui functions. The main reactive region within the molecules was mapped through isosurface and condensed representations. Finally, chemical descriptors that have previously shown to be close related to biological activity were compared within the series. Thus, higher values of chemical potential ω and electrophilicity χ obtained for compounds 10, 9, 8, 6 and 7, in this order, suggest that these molecules are the better candidates as biological agents.
Assuntos
Antifúngicos , Pirazóis , Antifúngicos/farmacologia , Fatores Biológicos , Modelos Moleculares , Fenóis , Pirazóis/química , Pirazóis/farmacologiaRESUMO
Nowadays, green hydrogen is an important niche of interest in which the search for a suitable composite material is indispensable. In this sense, titanium oxide nanotubes (TiO2 nanotube, TNTs) were prepared from double anodic oxidation of Ti foil in ethylene glycol electrolyte. The morphology of the nanotubes was characterized by scanning electron microscopy (SEM) and X-ray diffraction (XRD). Once characterized, nanotubes were used as templates for the deposition of hematite. The use of three synthetic procedures was assayed: Chemical Vapor Deposition (CVD), Successive Ionic Layer Adsorption and Reaction (SILAR), and electrochemical synthesis. In the first case, CVD, the deposition of hematite onto TiO2 yielded an uncovered substrate with the oxide and a negative shift of the flat band potential. On the other hand, the SILAR method yielded a considerable amount of hematite on the surface of nanotubes, leading to an obstruction of the tubes in most cases. Finally, with the electrochemical synthesis, the composite material obtained showed great control of the deposition, including the inner surface of the TNT. In addition, the impedance characterization showed a negative shift, indicating the changes of the interface electrode-electrolyte due to the modification with hematite. Finally, the screening of the methods showed the electrochemical synthesis as the best protocol for the desired material.
RESUMO
Plasmonic nanoparticles, especially gold ones, have been widely employed as photosensitizers in photoelectrovoltaic or photocatalytic systems. To improve the system's performance, a greater interaction of the nanoparticles with the semiconductor, generally TiO2, is desired. Moreover, this performance is enhanced when an efficient covering of TiO2 surface by the sensitizer is achieved. The Brust-Schiffrin-like methods are of the most employed approaches for nanoparticles synthesis. In a traditional approach, the reduction of the gold precursor is performed in the presence of a stabilizer (typically a thiol molecule) free in solution. A second step in which the obtained nanoparticles are anchored to the semiconductor surface is necessary in the case of photosensitive applications. Drawbacks like steric hindrance turn more difficult the covering of the semiconductor's surface by nanoparticles. In this paper, we report a variation of this methodology, where the linker is previously anchored to the TiO2 nanoparticles surface. The resulting system is employed as the stabilizer in the gold reduction step. This strategy is carried out in aqueous media in two simple steps. A great covering of the titania surface by gold nanoparticles is achieved in all cases and the gold nanoparticles in the resulting nanoaggregate might be useful for photoelectrovoltaic or photocatalytic applications.