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This study highlights the non‐covalent interactions between corner‐functionalized derivatives of borophene and polyaniline. The study investigates B36, its derivatives having functional groups at all the six corners of outermost rim boron atoms i. e., B36‐H, B36‐OH, B36‐COOH, B36‐NH2 as well as five singly doped composites with polyaniline coded as, B36‐Pol, B36‐H‐Pol, B36‐OH‐Pol, B36‐COOH‐Pol and B36‐NH2‐Pol. The study discovers the features of these molecules by applying different quantum methods, i. e., frontier molecular orbitals (FMOs), IR, Raman, UV, linear polarizability (α0), 1st order polarizability (β0), non‐covalent interactions (NCI) density of states (DOS), Iso‐surface analysis, dipole moment (μ), vertical ionization energy (EVI), Molecular electrostatic potential (MEP) analysis, electron density distribution map (EDDM) analysis and quantum reactivity parameters using DFT directing towards the efficient Non‐Linear Optical (NLO) study. Compared to pristine B36, the efficiency of electron transfer in the doped complexes was considerably enhanced by minimizing the bandgap (Eg) from 4.66 to 1.27 eV and elevation of absorption (λmax) from 589.80 to 1500.23 nm. The complex B36‐OH‐Pol illustrates a significant rise in 1st order polarizability (βo=61371.91 au) due to lower excitation energies as compared to pristine B36 surface (βo=1016.38 au). DFT methods computed that all the structures demonstrated better charge transport properties after doping with polyaniline. Therefore, they can be promising candidates for future NLO applications, particularly B36‐OH‐Pol. [ABSTRACT FROM AUTHOR]

Interactional study of triphenylmethane-based cationic dye i.e., basic violet-4 dye (BV) in the mixed-micellar system of two anionic surfactants viz. sodium dodecyl sulfate (NaDS) and sodium stearate (NaS) is encompassed in this manuscript. The composite micelles of nonionic surfactant triton X-100 (TX) served as better colloidal carriers to facilitate aggregation, deep penetration, and stability of dye molecules than single surfactants. The thermodynamics of the micellization was assessed conductometrically, whereas the extent of dye-surfactant interaction was quantified spectroscopically. The nonionic/anionic mixture favored micellization and lowered critical micellar concentration (CMC). Furthermore, it is observed that dye partitioning, binding, and micellization were spontaneous processes. The thermodynamic parameters including entropy, enthalpy, and Gibb's free energy of micellization along with the determination of the CMC, degree of ionization are also explained. The parameters in terms of partition constant, partition coefficient, binding constant, Gibb's free energy of partition, and binding were calculated from differential absorption spectroscopy. The comparative study revealed that NaDS/TX showed superior performance in dye penetration as compared to NaS/TX system. [ABSTRACT FROM AUTHOR]

Deep eutectic solvent (DES) was synthesized using choline chloride/glycerol for the extraction of ethnomedicinal compounds from Cymbopogon citratus by maceration and ultrasound-assisted extraction (UAE). The optimization of extraction parameters and their interactive influence were evaluated by response surface methodology. Extracts were characterized using different antioxidant and antimicrobial activities. Different phenolics/flavonoids were identified by LC-ESI-MS. The significantly enhanced extraction yield was obtained using DES in comparison with aq. methanol. Higher values of TPC, TFC, and DPPH inhibition were obtained (135 mg GAE/g, 91 mg QE/g, and 93%, respectively) for DES by applying UAE as compared to maceration. Abbreviations: DES: Deep eutectic solvent; ChCl:Gly: Choline chloride: glycerol; UAE: Ultrasound-assisted extraction; TPC: Total phenolic content; TFC: Total flavonoids content; DPPH: 2, 2-diphenyl-1- picrylhydrazyl; RSM: Response surface methodology; ANOVA: Analysis of variance; BBD: Box-Behnken design; C.V: Coefficient of variation; MIC: Minimum inhibitory concentration; LC-ESI-MS: Liquid chromatography-electron spray ionization-mass spectroscopy [ABSTRACT FROM AUTHOR]

In this study, the sorption of uranium(VI) from aqueous solution was investigated usingTrapa bispinosa(Singhara) in batch system. Different physical and chemical treatments were given to native biomass for enhancing its sorption capacity for uranium(VI). The optimization of different experimental factors such as solution pH, dose of biosorbent, particle size, contact time, temperature, and initial uranium(VI) ion concentration was done. Maximum sorption (171 mg g−1) was observed at pH (5.0), particle size (0.25 mm), biosorbent dose (0.05 g), temperature (50°C), and initial uranium(VI) ion concentration (400 mg L−1) in 90 min. The obtained data were analyzed by applying equilibrium, kinetic, and thermodynamic models. The uranium(VI) sorption equilibrium data were best fitted in Freundlich adsorption isotherm. The rate of biosorption process was effectively described by applying different kinetic models and the well-fitted model found to be pseudo-second-order. The evaluation of thermodynamic parameters represented that the uranium(VI) sorption process was exothermic, spontaneous, and favorable. The process was made more economical through recovery of uranium(VI) ions using HNO3. FT-IR analysis of biosorbent confirmed the involvement of functional groups like hydroxyl, carbonyl, and carboxylic groups in the sorption process. [ABSTRACT FROM PUBLISHER]