Zinc blende versus wurtzite ZnS nanoparticles: control of the phase and optical properties by tetrabutylammonium hydroxide.

The influence of tetrabutylammonium hydroxide on the phase composition (cubic zinc blende versus hexagonal wurtzite) of ZnS nanoparticles was studied. The ZnS nanoparticles were prepared by a microwave-assisted solvothermal method, and the phase structure and optical properties along with the growth process of ZnS nanoparticles were studied. We report XRD, FE-SEM, EDXS, UV-vis and PL measurements, and first-principles calculations based on TDDFT methods in order to investigate the structural and electronic properties and the growth mechanism of ZnS nanostructures. The effects as well as the merits of microwave heating on the process and characteristics of the obtained ZnS nanostructures and their performance are reported.

Prospects of ZnS and ZnO as smart semiconductor materials in light-activated antimicrobial coatings for mitigation of severe acute respiratory syndrome coronavirus-2 infection.

We carried out theoretical and experimental analyses of ZnO and ZnS nanoparticles as smart semiconductor materials in light-activated antimicrobial coating for application in masks. We used low-cost hydrothermally processable precursors to direct the growth of the coatings on cotton fabric. Both ZnO and ZnS coatings had high reactivities as disinfection agents in photocatalysis reactions for the degradation of a methylene blue dye solution. Also, these coatings showed excellent UV protection properties. For understanding at the molecular level, the broad-spectrum biological activities of the ZnO and ZnS coatings against Fusarium Oxysporum fungi, Escherichia coli bacteria, and severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) virus and their variants, were investigated computationally. Hexagonal Zn6O6 and Zn6S6 clusters were used as models for the simulations through excited- and ground-state calculations. The theoretical findings show that changes in the local chemical environment in these excited systems have a profound impact on their physical and chemical properties and thus, can provide a better understanding to engineer new functional materials in light-activated antimicrobial coatings for the mitigation of SARS-CoV-2 infection.

Inga edulis fruits: a new source of bioactive anthocyanins.

The extraction conditions and chromatographic analysis from seeds of Inga edulis were optimized and provided one anthocyanin from aqueous fraction and a mixture of three anthocyanins from methanolic fraction. The pure anthocyanin obtained was subjected to structural modifications and the products obtained were subjected to chemical and pharmacological assays, as well as quantum chemical calculations based on DFT and TD-DFT methods. Hence, the anthocyanin fractions were evaluated for their chemical-pharmacological potential through chemical and biological assays: antioxidant activity by the DPPH, determination of the Solar Protection Factor (SPF) and cytotoxic activity (hepatocellular carcinoma infected with hepatitis C virus). The results indicated that even the anthocyanin and derivatized compounds having high antioxidant potential showed an SPF lower than six, which is lower than the minimum accepted by current Brazilian legislation. In addition, none of compounds presented significant cytotoxic activity against the tumour cell line studied.

A relationship between structural and electronic order-disorder effects and optical properties in crystalline TiO2 nanomaterials.

The focus of this paper is on the analysis of the structural and electronic order-disorder effects at long, medium and short ranges of titanium dioxide (TiO2) nanoparticles synthesized by the sol-gel process followed by the microwave-assisted solvothermal (MAS) method at low temperatures and short reaction times. X-ray diffraction (XRD), Rietveld refinement, micro-Raman (MR) spectroscopy, transmission electron microscopy (TEM) and X-ray spectroscopy (EDX) were used to characterize the TiO2 nanoparticles. Optical properties were investigated by ultraviolet-visible (UV-vis) and photoluminescence (PL) measurements performed at room temperature. XRD and Rietveld refinement confirmed the presence of the anatase and brookite phases; nonetheless anatase is the major phase. The X-ray photoelectron spectroscopy (XPS) analysis revealed the presence of only Ti(4+) but the nonstoichiometry revealed that TiO2 NPs contain defects assigned to oxygen vacancies that lead to structural and electronic order-disorder effects observed by band gap narrowing and PL wide band emission. These intermediary energy levels (shallow and deep levels) created within the band gap act as acceptors/donors of electrons and recombination centers. The oxygen vacancies (VO(x), VO˙ and VO˙˙) responsible by degree of structural order-disorder are related to distortions (tilts) on the [TiO6] octahedron and changes in the bond lengths and bond angles between oxygen and titanium atoms that gave rise to new species of cluster makers such as [TiO6]', [TiO5·VO(x)], [TiO5·VO˙] and [TiO5·VO˙˙]. This structural transformation is consistent with a redistribution of electron density from highly ordered [TiO6](x) clusters which form distorted [TiO6]' as well as complex [TiO5·VO(x)], [TiO5·VO˙] and [TiO5·VO˙˙] clusters assigned to oxygen vacancies which were understood as displacements in the oxygen atoms' position in the bond lengths (Ti-O).