Insights into the structures and properties of dyes in the Fenton catalytic process for treating wastewater effluent.

A notable level of apprehension exists over the adverse impacts of dye pollution on aquatic ecosystems and human well-being. The primary objective of this research is to assess the effectiveness of Fenton catalytic reactions in degrading 14 different commercial azo dyes (both single and double) present in aqueous solutions. The investigation focused on the function of dye structures, using a combination of experimental data and examination of theoretical factors. Dye degradation process was carried out at pH 3, and the concentrations of Fe2+ (10-4 mol/L), H2 O2 (2 × 10-3 mol/L), and dye (0.05 g/L). The findings revealed that dyes with a larger molecular weight were more effective at degrading (D%), with the overall degradation efficiency varying from 0% to 94%. Functional groups played an important role in degradation efficiency; for example, dyes with higher aromatic rings led to less D%, while a higher number of sulfonic, methyl, and nitro groups was responsible for better D%. Notably, the presence of OH groups in the backbone of dyes (AB 24, ABE 113, and MB 9) formed the Fe complex during the catalytic process, and the D% was minimal. On the other hand, theoretical quantum calculations such as the greater the JCLogP, highest occupied molecular orbital, and Dipole moment value, the higher the degradation efficiency. And dyes with low lowest unoccupied molecular orbital tended to have a better degradation efficiency. To some extent, UV-Vis spectral analysis was investigated to determine the degradation pathway, and the pseudo-second-order kinetic model fitted better in the degradation process. The overall experimental and theoretical findings suggested that dye degradation efficiency by the Fenton process is structure-dependent. PRACTITIONER POINTS: Insights into the role of azo dye structures-properties on degradation efficiency. Higher molecular weight and sulfonic groups containing dyes showed better degradation efficiency. Hydroxyl groups play the formation of the Fe complex during the degradation process. Higher values of HOMO and lower values of LUMO enhanced degradation efficiency. The pseudo-second-order (PSO) kinetic model obeyed the Fenton process.

Solvatochromic Sensitivity of BODIPY Probes: A New Tool for Selecting Fluorophores and Polarity Mapping.

This research work is devoted to collecting a high-quality dataset of BODIPYs in a series of 10-30 solvents. In total, 115 individual compounds in 71 solvents are represented by 1698 arrays of the spectral and photophysical properties of the fluorophore. Each dye for a series of solvents is characterized by a calculated value of solvatochromic sensitivity according to a semiempirical approach applied to a series of solvents. The whole dataset is classified into 6 and 24 clusters of solvatochromic sensitivity, from high negative to high positive solvatochromism. The results of the analysis are visualized by the polarity mapping plots depicting, in terms of wavenumbers, the absorption versus emission, stokes shift versus - (absorption maxima + emission maxima), and quantum yield versus stokes shift. An analysis of the clusters combining several dyes in an individual series of solvents shows that dyes of a high solvatochromic sensitivity demonstrate regular behaviour of the corresponding plots suitable for polarity and viscosity mapping. The fluorophores collected in this study represent a high quality dataset of pattern dyes for analytical and bioanalytical applications. The developed tools could be applied for the analysis of the applicability domain of the fluorescent sensors.

New insights into quantifying the solvatochromism of BODIPY based fluorescent probes.

A simple semiempiric phenomenological approach is developed for quantifying the solvent effect on the absorption and emission properties of BODIPYs. It is based on a new rule describing the linear relationship between the difference (Stokes shift) and the sum (double Gibbs free energy of electron transfer) for absorption and emission wavenumbers derived from a combination of solvent functions of Liptay theory. This rule is correspondent to changes of dipole moments in the ground and excited states. High reliability and advantages of the developed approach in comparison with traditional methods of the analysis of the solvatochromism based on Dimroth-Reichard and Lippert-Mataga solvent scales are illustrated for selected BODIPYs exhibiting positive, negative, and near-zero solvatochromism.