Bi-doped BaBiO3 (x = 0%, 5%, 10%, 15%, and 20%) perovskite oxides by a sol-gel method: comprehensive biological assessment and RhB photodegradation.

The BaBiO3 (BBO) perovskite oxide was prepared via a sol-gel method with different concentrations of Bi nitrate and examined as a photocatalyst for RhB degradation under sunlight, and its antioxidant and antibacterial activities were examined. X-ray diffraction (XRD) indicated the formation of a BaBiO3-BaCO3 (BBO-BCO) binary composite. For the degradation of RhB under solar radiation, high photocatalytic activity (73%) was observed. According to the antibacterial activity study, the addition of Bi enhanced the antibacterial activity of the resulting material against both Gram-positive and Gram-negative microorganisms. The Bi%-BBO (Bi 20%) inhibited 96.23% S. aureus. 10% Bi-BBO as an antioxidant agent had the most efficacious IC50 value of 2.50 mg mL-1. These results seem to suggest that BBO-BCO is a promising catalytic material with potential application in the fields of catalysis and medicine.

Aromaticity of six-membered nitro energetic compounds through molecular electrostatic potential, magnetic, electronic delocalization and reactivity-based indices.

The electron density depletion associated with π-hole at the ring center typical of energetic compounds was clearly revealed by the molecular electrostatic potential (ESP). In addition, the spatial arrangement of NO2 groups appears to affect the ESP value in the ring center, and therefore sensitivity to detonation. Indeed, for monocyclic nitrobenzene compounds with the same number of NO2 groups, the ESP value in the ring center decreases as the NO2 groups are more closely spaced. As expected, the central rings become less aromatic as NO2 groups are added. The MCI, PDI, PLR, NICSzz(1), FLU indices are all strongly correlated with the ESP values observed in the ring center of the set of nitrobenzenes. Aromaticity indices based on electron delocalization criteria appear to be very sensitive to small variations in aromaticity. Among magnetic-based indices, only NICSzz(1) is capable to predict small changes in aromaticity. The PLR index derived from conceptual DFT is quite relevant for predicting small variations in aromaticity. According to our results, the most suitable aromaticity index is not based on a single criterion, and that selecting it is more subtle. Therefore, it is important to combine information from several criteria to obtain a more complete description of the aromaticity of the studied compounds.