RESUMO
Using density functional theory at D3-B3LYP/aug-cc-pVDZ level combined with the conductor-like polarizable continuum model (CPCM) solvent model, a study of the IR spectrum of H 2 O $$ {\mathrm{H}}_2\mathrm{O} $$ :HCN mixtures is reported. The CPCM solvent effect notably enhances the accuracy of the IR spectra compared to gas-phase calculations, while the dielectric constant value has minimum impact on the final spectrum. An optimized methodology is suggested that effectively minimizes the root mean square deviation between theoretical and experimental data. This novel approach not only enhances the quality of the final IR spectra but also captures relevant spectral features, highlighting its potential to decipher molecular interactions in such intricate mixtures.
RESUMO
This study analyzed biochemical biomarkers of freshwater and estuarine fish species from Southern Brazil. It analyzed three organs (muscle, liver and gills), in four fish species (Micropogonias furnieri, Pimelodus pintado, Loricariichthys anus and Parapimelodus nigribarbis) in order to perform an environmental diagnosis. Obtained results showed that liver of L. anus and gills of M. furnieri presented higher total antioxidant capacity against peroxyl radicals during fall, whereas a clear seasonality was found for gill reduced glutathione (GSH) levels of all studied species, with higher concentration during spring. In terms of oxidative damage (TBARS), liver of M. furnieri and gills of P. nigribarbis showed higher TBARS levels during fall, whereas P. pintado showed the lowest TBARS value. Finally, a conspicuous seasonal effect was observed for purified and non-purified glutathione-S-transferase (GST), where minimum values were registered during fall, pointing to this season as one where fish species are less competent to perform detoxifying reactions.