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The hybrid correlation method is used to examine the spectra of 5-hydroxy-2-nitrobenzaldehyde (5H2NB) in the FT-IR, FT-Raman, UV, and NMR ranges. For the best molecular shape, vibrational wavenumbers, infrared intensities, and Raman activity using density functional theory, B3LYP and the 6–311++G(2d,p) basis set were used. The MOLVIB software was tasked with providing an in-depth interpretation of the vibrational spectra. Intermolecular charge transfer is a result of bonding orbitals participating as donors and acceptors in all phases of NBO analysis, which stabilizes molecules. High gastrointestinal absorption, but no brain–blood barrier penetration or cytochrome P450 inhibition, was observed despite the expected ADMET characteristics and expected gastrointestinal absorption ((1A2, 2B6, 2C8, 2C9, 2C19, 2D6, and 3A4/5). Following CFN and EDE, the results of molecular docking showed that 5H2NB had the highest negative mean binding affinity of –5.818 kcal/mol, followed by CFN and EDE. 5H2NB also had a more significant hydrogen bond with the amino acid residues of selected receptor proteins. As a result, the current compound may be described as a possible analeptic agent. [ABSTRACT FROM AUTHOR]

Magnetic methods are simple, quick, and cost-effective for detecting the degree of pollution. The prime objective of this study was to determine the magnetic susceptibility in the soil samples of Tiruvannamalai district in Tamil Nadu to identify the pollution and sources of pollution from anthropogenic sources or natural sources using magnetic susceptibility studies and rigorous statistical analysis. Using standard protocol and procedure, the physicochemical properties such as percentage of sand, silt, clay, pH and electrical conductivity in the soil samples were determined. The findings of the study reveal that sand was the dominant particle size in samples, followed by silt and then clay. In the laboratory, magnetic susceptibility at low and high frequencies (χlf and χhf) as well as frequency-dependent magnetic susceptibility (χfd) were determined. The mean value of low- and high-frequency magnetic susceptibility is found to be 273.38 × 10−8 m3 kg−1 and 270.50 × 10−8 m3 kg−1, respectively. In some locations, the magnetic enhancement value suggests a high concentration of ferrimagnetic minerals in the soil. Multivariate statistical analysis, such as factor analysis, Pearson correlation, and cluster analysis was used to determine the role of physicochemical parameters on magnetic susceptibilities and the identification of pollution sources. This analysis revealed that magnetic susceptibility can be used as a proxy for determining pollution in the soil. These methods emphasize that magnetic susceptibility studies broaden the spectrum of research in the field of magnetic studies on urban and industrial pollution. [ABSTRACT FROM AUTHOR]

We report the synthesis of silver-integrated silica nanostructures using rice hulls and silver chloride through a facile thermal combustion process. The formation of mesoporous silica nanomatrix embedded with silver nanoparticles (SiO2:Ag 5 wt% and SiO2:Ag 10 wt%) was confirmed by XRD, FTIR, EDX, BET, and TEM analysis. Also, the obtained results from the above studies revealed that the concentration of silver ions significantly increases the particle size and number of silver nanoparticles formed in the silica matrix. The electrochemical performance was studied using silver-integrated silica nanostructures as a working electrode in KOH electrolyte. The maximum specific capacitance of SiO2:Ag 5 wt%- and SiO2:Ag 10 wt%-coated electrode was found to be 517 and 580 F/g at current density of 1 A/g. It was also found that SiO2:Ag 10 wt% electrode exhibit an excellent stability with the capacitance retention of 94% than SiO2:Ag 5 wt% (capacitance retention of 85%) after 1000 cycles at a current density of 1 A/g. These results may be attributed to the inherent characteristic of more silver nanoparticles present in the silica nanomatrix in SiO2:Ag 10 wt%. The intrinsic characteristic of rice hull-derived silica nanostructures such as high surface area and mesoporous structure along with the advantage of silver nanoparticles (conductivity) can facilitate the Faradic redox processes at electrode surface which are responsible for the supercapacitive behavior of the prepared silver-integrated silica nanostructures. [ABSTRACT FROM AUTHOR]

In this work, α‐MnO2 on polypyrrole nanosheets (α‐MnO2/PPy) were constructed via a facile hydrothermal method. The composition of MnO2 with PPy is varied from 1, 1.5 and 2 mmol %. Tetragonal α‐MnO2 phase with spherical particles are uniformly wrapped on the PPy nanosheets, which is determined by XRD, Raman, SEM and TEM analysis. Due to high surface area (104.52 m2/g) and porous nature (14.2 nm) of the α‐MnO2/PPy adsorption edges were further extended with in the visible light region and simultaneous reduction of band gap energy (3.48–2.58 eV) could be observed by UV–Vis spectra. Rapid recombination process of electron–hole process was further diminished the intensity, which is analyzed through PL spectroscopy. The photocatalytic activity of the obtained catalyst was monitored using Reactive Black 31 (RB31) and 4-chlorophenol (2-CP) dyes under visible light. The outstanding degradation efficiency of 96%, high apparent constant (0.8712 min−1) and desirable long term stability was observed in MnO2/PPy composite catalyst towards RB31 dye. The improved photocatalytic mechanism has also been proposed. [ABSTRACT FROM AUTHOR]

Supercapacitors are emerged as leading energy storage device and developing new electrode materials for supercapacitors has received much scientific interest from the researchers. In this study, we have synthesized tin oxide-decorated amorphous silica (SnO2@RH-SiO2) nanostructures using rice husk template as a silica source via simple microwave combustion method for supercapacitor applications. XRD, FT-IR, and EDX studies obviously characterize that silica is present in amorphous form along with crystalline SnO2 having a rutile tetragonal structure in the prepared SnO2@RH-SiO2 sample. Further, TEM observation indicates that prepared sample is consisting of amorphous silica nanospheres decorated with agglomerated tin oxide nanoparticles having size of 5–10 nm. Cyclic voltammetry and galvanostatic charge/discharge studies characterize the supercapacitive behavior of working electrode fabricated from prepared SnO2@RH-SiO2 nanostructure. The specific capacitances of SnO2@RH-SiO2 nanostructure are about 448, 330, 275, 240, 225, and 200 F/g with the current density value of 1, 2, 4, 6, 8, and 10 A/g, respectively. The presence SnO2 species in SnO2@RH-SiO2 nanostructure can provide reactive surfaces for the adsorption/desorption charges and it facilitates the charge storage at the surface of sample. The above results suggested that the prepared SnO2@RH-SiO2 nanostructure has potential application for making electrochemical supercapacitors. [ABSTRACT FROM AUTHOR]

An extensive theoretical study on the molecular structure and vibrational analysis of 3-amino-4-methoxy benzamide (3A4MBA) was undertaken using density functional theoretical (DFT) method. The possibility of formation of intramolecular hydrogen bonding was identified from structural parameter analysis and confirmed with the natural bond orbital (NBO), molecular electrostatic potential (MEP) and natural charge analysis. The harmonic oscillator model of aromaticity (HOMA) index elucidated the impact of hydrogen bonding in the ring. Intramolecular hydrogen bonding energy has been calculated from topological study. The low wavenumber vibrational modes obtained from experimental FT-Raman spectrum also supported the presence of hydrogen bonding. Bands are assigned for vibrational frequencies using DFT/B3LYP/6-311 ++G** level of theory. [ABSTRACT FROM AUTHOR]