Effect of zirconium oxide nanoparticles on thermal, optical, and radiation shielding properties of Bi2O3-B2O3-MnO2 glasses.

This study has explored the DSC, UV-Vis absorption spectroscopy, gamma ray and neutron shielding properties of Bi2O3-B2O3-MnO2: ZrO2 glasses. It demonstrates a unique approach to photon shielding analysis using JENDL/PD-2016 photonuclear data and employs a validated spherical neutron model for neutron shielding. Five transparent glasses were prepared with the chemical composition (in mol%) of 29Bi2O3-70B2O3-(1-x)MnO2: xZrO2, and labeled as MZ0.00 (for x = 0), MZ0.25 (for x = 0.25), MZ0.50 (for x = 0.5), MZ0.75 (for x = 0.75) and MZ1.00 (for x = 1). The glass ceramic nature of the samples has been characterized by DTA thermograms. The glass forming ability parameters (Kgl, S & H) were found to be highest for the sample MZ1.00. The UV-Visible optical absorption spectra have been interpreted, and hence the cut-off wavelength (λcut-off) and optical band gap (Eo) were evaluated. The absorption spectra have revealed the co-existence of manganese ions in three stable valence states Mn4+, Mn3+ and Mn2+ in the samples. When ZrO2 nanoparticles were added in the composition up to x = 0.50 mol%, the red shift in the cut-off wavelength (λcut-off) with gradual shrinkage in optical band gap (Eo) has been observed. Also, the linear and non-linear optical parameters viz., refractive index (no), non-linear refractive index (n2), linear optical susceptibility (χ(1)) and non-linear optical susceptibility (χ(3)) have been evaluated. These parameters showcased that B-O, Bi-O, Mn-O, Zr-O, etc. bonds could be strengthened by subsequent reduction of polarization of the trivalent ions (B3+ ions, Bi3+ ions and Mn3+ ions) in the glass system at higher concentrations of ZrO2. Photoatomic and photonuclear attenuation studies portrayed that the sample MZ0.50 has the lowest photon shielding capability. The fast neutron effective removal cross section (ΣR) was observed to be the highest for the sample MZ1.00. Thus, these glasses can be used to design the thermally stable transparent glasses, tunable optical elements, and radiation shielding materials.

Spectroscopic, quantum chemical investigation and molecular docking studies on N-(2-benzoylamino) phenyl benzamide: A novel SARS-CoV-2 drug.

The present work describes the structural and spectral properties of N-(2-benzoylamino) phenyl benzamide (NBPB). The geometrical parameters of NBPB molecule such as bond lengths, bond angles and dihedral angles are calculated and compared with experimental values. The assigned vibrational wave numbers are in good agreement with the experimental FTIR and FT Raman spectra. The vibrational frequency of C=O stretching was downshifted to a lower wave number (red shift) due to mesomeric effect. The UV-Vis spectrum of the title compound was simulated and validated experimentally. The energy gap and charge transfer interaction of the title molecule were studied using frontier molecular orbital analysis. The electrophilic and nucleophilic reactivity sites of NBPB were investigated through the analysis of the molecular electrostatic potential surface and the Fukui function. An assessment of the intramolecular stabilization interactions of the molecule was performed using natural bond orbital analysis. The drug-likeness parameter was calculated. To investigate the inhibitory potential of the molecule, molecular docking analysis was conducted against SARS-CoV-2 proteins, revealing its capability to serve as a novel inhibitor against SARS-CoV-2. The high binding affinity of NBPB molecule was due to the presence of hydrogen bonds along with different hydrophobic interactions between the drug and the SARS-CoV-2 protein receptor. Hence, the title molecule is identified to be a potential candidate for SARS-CoV-2.

Spectroscopic investigations, quantum chemical, drug likeness and molecular docking studies of methyl 1-methyl-4-nitro-pyrrole-2-carboxylate: A novel ovarian cancer drug.

Density functional theory (DFT) calculation was used to analyse the structural and vibrational properties of Methyl 1-Methyl-4-nitro-pyrrole-2-carboxylate (MMNPC) using the cc-pVTZ basis set. The potential energy surface scan and the most stable molecular structure were optimized using Gaussian 09 program. A potential energy distribution calculation was used to calculate and assign vibrational frequencies using the VEDA 4.0 program package. The Frontier Molecular Orbitals (FMOs) were analysed to determine their related molecular properties. Ab initio density functional theory (B3LYP/cc-pVTZ) method with basis set was used to calculate 13C NMR chemical shift values of MMNPC in the ground state. Fukui function and molecular electrostatic potential (MEP) analysis confirmed the bioactivity of the MMNPC molecule. The charge delocalization and stability of the title compound were studied using natural bond orbital analysis. All experimental spectral values from FT-IR, FT-Raman, UV-VIS, and 13C NMR are in good agreement with the value calculated by the DFT. Molecular docking analysis was carried out to find the MMNPC compound that can be used as a potential drug development candidate for ovarian cancer.

Strain-mediated electrical and optical properties of novel lead-free CuFe2 O4 -KNbO3 nanocomposite solid solutions: A combined experimental and Density Functional Theory studies.

This article summarizes the strain-mediated electrical and optical properties of novel lead-free xCuFe2 O4 (1 - x) KNbO3 (x = 0.2, 0.3, and 0.4) multiferroic nanocomposite through a solid state route. X-ray diffraction analysis divulges the influence of interfacial strain in the KNbO3 -CuFe2 O4 matrix and shows the coexistence of orthorhombic and cubic spinel phases, respectively. Morphological analysis reveals that the average particle size of 0.3CuFe2 O4 -0.7KNbO3 is 25 nm which is smaller than the other two nanocomposites. The UV-visible absorption studies and Raman spectroscopy of 0.3CuFe2 O4 -0.7KNbO3 nanocomposite present the high energy bandgap and electro coupling of KNbO3 and CuFe2 O4 phases. The DFT theoretical bandgap behaviors of all the three nanocomposites synchronize with the experimental bandgap results. Dielectric, ferroelectric and magnetoelectric behaviors are also improved in 0.3CuFe2 O4 -0.7KNbO3 nanocomposite as compared to pristine KNbO3 and the other two nanocomposites. HIGHLIGHTS: This article summarizes the strain-mediated electrical and optical properties of novel lead-free xCuFe2 O4 -(1 - x) KNbO3 (x = 0.2, 0.3, and 0.4) multiferroic nanocomposite through a solid state route. X-ray diffraction analysis divulges the influence of interfacial strain in the KNbO3 -CuFe2 O4 matrix and shows the coexistence of orthorhombic and cubic spinel phases, respectively. The 0.3CuFe2 O4 -0.7 KNbO3 nanocomposite shows a remarkable increase in the optical bandgap, remnant polarization, dielectric permittivity, and magnetoelectric coefficient compared to the other two nanocomposites. DFT calculations on KNbO3 -CuFe2 O4 matrix reveal the impact of diffusion between two phases and support the bandgap experimental results.

UV-A,B,C Emitting Persistent Luminescent Materials.

The nearly dormant field of persistent luminescence has gained fresh impetus after the discovery of strontium aluminate persistent luminescence phosphor in 1996. Several efforts have been put in to prepare efficient, long decay, persistent luminescent materials which can be used for different applications. The most explored among all are the materials which emit in the visible wavelength region, 400-650 nm, of the electromagnetic spectrum. However, since 2014, the wavelength range is extended further above 650 nm for biological applications due to easily distinguishable signal between luminescent probe and the auto-fluorescence. Recently, UV-emitting persistent materials have gained interest among researchers' due to their possible application in information storage, phototherapy and photocatalysis. In the present review, we summarize these recent developments on the UV-emitting persistent luminescent materials to motivate young minds working in the field of luminescent materials.

SERS and DFT studies of 2-(trichloroacetyl)pyrrole chemisorbed on the surface of silver and gold coated thin films: In perspective of biosensor applications.

The adsorption and orientations of 2-(trichloroacetyl)pyrrole (TCAP) adsorbed on a fabricated silver-coated thin film (SCF), and gold-coated thin film (GCF) were investigated using surface-enhanced Raman scattering (SERS) studies and compared with the normal Raman scattering (nRs) spectrum of TCAP. The observed nRs and SERS spectra of TCAP were validated theoretically using DFT quantum chemical calculations. Initially, the molecular structure of TCAP, TCAP-Ag3 , and TCAP-Au4 molecular systems were optimized and analyzed. The fabricated SCF and GCF are characterized using FESEM analysis, which confirms that the silver and gold nanoparticles of the corresponding films are spherical in shape. The obtained significant red-shift in UV-visible spectra of TCAP added on SCF and GCF surfaces reveal that the TCAP strongly adsorbed on SCF and GCF surfaces. The frontier molecular orbitals analysis authenticates the charge-transfer interaction from Ag3 and Au4 metal clusters to the TCAP molecule, leading to the adsorption of TCAP molecule on Ag3 and Au4 metal clusters, which validates the UV-vis results. SERS spectral analysis confirms that the TCAP chemisorbed on SCF and GCF surfaces with tilted orientation and the corresponding results were validated theoretically. The calculated SERS enhancement factor values illustrate that the GCF surface exhibits a higher SERS signal enhancement than the SCF surface. Therefore, the present investigation will be useful for the development of active SERS substrates and pyrrole-related biosensors.

Enhanced Thermoelectric Performance of Novel Reaction Condition-Induced Bi2S3-Bi Nanocomposites.

This is the first report on the enhanced thermoelectric (TE) properties of novel reaction-temperature (TRe) and duration-induced Bi2S3-Bi nanocomposites synthesized using a facile one-step polyol method. They are well characterized as nanorod composites of orthorhombic Bi2S3 and rhombohedral Bi phases in which the latter coats the former forming Bi2S3-Bi core-shell-like structures along with independent Bi nanoparticles. A very significant observation is the systematic reduction in electrical resistivity ρ with a whopping 7 orders of magnitude (∼107) with just reaction temperature and duration increase, revealing a promising approach for the reduction of ρ of this highly resistive chalcogenide and hence resolving the earlier obstacles for its thermoelectric application potentials in the past few decades. Most astonishingly, a TE power factor at 300 K of the highest Bi content nanocomposite pellet, made at 27 °C using ∼900 MPa pressure, is 3 orders of magnitude greater than that of hot-pressed Bi2S3. Its highest ZT at 325 K of 0.006 is over twice of that of similarly prepared CuS or Ag2S-based nanocomposites. A significantly improved TE performance potential near 300 K is demonstrated for these toxic-free and rare-earth element-free TE nanocomposites, making the present synthesis method as a pioneering approach for developing enhanced thermoelectric properties of Bi2S3-based materials without extra sintering steps.

Investigating the photocatalytic degradation property of Pt, Pd and Ni nanoparticles-loaded TiO2 nanotubes powder prepared via rapid breakdown anodization.

The present study was performed to investigate the photocatalytic efficiency of the titania (TiO2) nanotubes (NTs) powder prepared via rapid breakdown anodization sensitized individually with Ni, Pd and Pt metal nanoparticles (NPs). The TiO2 NTs powder had the length of 5-6 µm, with the outer diameter between 20 and 25 nm and the wall thickness of 3-4 nm as observed in the scanning and transmission electron microscopes. The crystal structure analysis employing X-ray diffraction indicated the presence of Pt, Pd and Ni NPs in face-centered cubic phase over the anatase TiO2 NTs powder. The photocatalytic degradation of methylene blue (MB) was carried out with these photocatalysts. As a result, the performance of the 2 at.% Pt-loaded Pt-TiO2 NTs nanocomposite was determined to be superior on comparison to other photocatalysts under the current investigation. Fourier-transform infrared spectra confirmed the absence of any adsorption of MB or degraded products onto the surface of all the photocatalysts. The electron paramagnetic resonance analysis substantiated the e- transfer interaction from the conduction band of TiO2 NTs to Fermi level of Pt NPs has resulted in the better photodegradation process. The possible degradation mechanism using Pt-TiO2 NTs nanocomposites is discussed.

Optical and magnetic properties of Co-doped CuO flower/plates/particles-like nanostructures.

In this study, pure and Co-doped CuO nanostructures (0.5, 1.0, 1.5, and 2.0 at wt% of Co) were synthesized by microwave combustion method. The prepared samples were characterized by X-ray diffraction (XRD), high resolution scanning electron microscopy (HR-SEM), energy dispersive X-ray analysis (EDX), diffuse reflectance spectroscopy (DRS), photoluminescence (PL) spectroscopy and vibrating sample magnetometry (VSM). Powder X-ray diffraction patterns refined by the Rietveld method indicated the formation of single-phase monoclinic structure. The surface morphology and elemental analysis of Co-doped CuO nanostructures were studied by using HR-SEM and EDX. Interestingly, the morphology was found to change considerably from nanoflowers to nanoplates then to nanoparticles with the variation of Co concentration. The optical band gap calculated using DRS was found to be 2.1 eV for pure CuO and increases up to 3.4 eV with increasing cobalt content. Photoluminescence measurements also confirm these results. The magnetic measurements indicated that the obtained nanostructures were ferromagnetic at room temperature with an optimum value of saturation magnetization at 1.0 wt.% of Co-doped CuO, i.e., 970 micro emu/g.