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The research article investigates the effect of incorporating the guanidinium carbonate (GuC) salt into the poly vinylpyrrolidone (PVP) and polyethylene oxide (PEO) polymer matrix. Various weight percentages of GuC enriched PVP/PEO solid polymer electrolytes (SPEs) have been prepared by the simplest solution casting process. XRD analysis revealed that the incorporation of the GuC salt led to changes in the crystalline structure of the PVP/PEO. FTIR analysis confirms the presence of guanidinium carbonate in the blended polymeric system. FESEM imaging showed the uniform and smooth surface view of the electrolytes. DSC analysis suggests that the addition of the GuC led to a decrease in the melting temperature and an increase in the crystallisation temperature. The temperature-dependent dielectric analysis showed that the presence of the organic salt led to an increase in the dielectric constant of the polymer blend. Among all the prepared electrolytes, 25 wt.% GuC added polymer electrolyte achieved a higher conductivity of 3.00764 × 10-7 S/cm. Overall, the results of the study suggest that the incorporation of the GuC salt into the PVP/PEO can lead to significant changes in the structural, thermal, and dielectric properties of the blend. These findings have potential implications for the use of PVP/PEO blends in solid state battery applications.

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The complex was prepared with preyssler polyoxoanion and transition metal (Mo), a cationic surfactant as a connector. It has tuneable physical and chemical potential which has been exploited to study novel properties. A new technique of shock wave impulses is also used on the Mo-PHP complex. Extensive use of cationic surfactants could impact accumulation in the environment set off the surfacing of bacterial resistance. Due to the electrostatic binding to bacterial surface, the hydrophobic parts of cationic surfactants tend to penetrate bacterial cell walls and may cause membrane lysis and bacteria death. The surfactant-supported and direct release of metal ions from P5W29Mo against bacterial resistance has been explained schematically. The dielectric study helps to understand the dissociation of cations that generate polarons and the hopping mechanism with neighbouring vacant atomic sites. Structural analysis confirms the formation of cationic surfactant incorporated polyoxoanion (Mo-PHP). A hexagonal shape-like structure for the PHP complex has been observed. The Mo-incorporated PHP complex was characterized using UV-visible (UV), Fourier Transform-infrared (IR), Raman spectra, scanning electron microscope (SEM), energy dispersive spectroscopy (EDS), and X-ray diffraction (XRD) techniques.

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Cadmium selenide (CdSe) semiconductor nanorods are prepared in hydrothermal process using hydrazine hydrate (N2H4.H2O) and ammonia (NH3.H2O) as reducing agents. The reaction time is increased to 7 h and the amount of hydrazine hydrate used is also increased to 15 mL which have resulted in diminished stacking faults in the CdSe nanorods prepared. The crystal structure, morphological variations, and size of the prepared CdSe nanorods are examined by XRD analysis. The crystalline size of the CdSe nanorods is 20-30 nm in diameter. HRTEM images reveal the formation of high order CdSe nanorods of the length about 25-40 nm. The bandgap in the CdSe nanoparticles is determined to be 2.17 eV. The peak at 595 nm in photoluminescence (PL) spectrum indicates oxygen vacancy defects in the prepared CdSe sample. The variation of dielectric properties with respect to temperature and frequency of pelletized CdSe is studied. High photocatalytic efficiency (98%) of catalyst/H2O2 is also achieved for decomposition of Rhodamine-B dye.

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In the current study, the structural and spectroscopic properties of phosphatic shale samples obtained from the Atomic Minerals Directorate for Exploration and Research were probed for potential use as a phosphor material. X-ray diffraction and Raman and Fourier transform infrared spectroscopy revealed that the beneficiated phosphatic shale samples were primarily monophasic consisting of fluorapatite [Ca5 (PO4 )3 F, (FAP)] with minor traces of haematite (α-Fe2 O3 ) and calcite (CaCO3 ). Energy dispersive X-ray fluorescence revealed the presence of U, Eu, Dy and Tb in the FAP matrix substituted at Ca(I) and Ca(II) sites of FAP. A reduced optical direct band gap of 4.46 eV was calculated from the Tauc plot. Photoluminescence spectral studies revealed multicolour emissions (red, yellow, green and blue) on ultraviolet light excitation that were attributed to luminescence spectra from rare earth ions Eu3+ , Tb3+ , U4+ and U6+ in the FAP matrix. The overall emissions for the rare earth and actinide-doped FAP were obtained in the cool white region and the corresponding Commission Internationale de l'Eclairage chromaticity coordinates were calculated to be (0.274, 0.317). The corresponding colour correlated temperature obtained was 9342 K. Furthermore, phosphatic shale had a high room temperature dielectric constant of 11 at a frequency of 1 kHz that demonstrated its suitability for use in biological sensors. The study showed that natural phosphatic shale could be a potential material for optical, biological and dielectric applications.

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Molecular organic single crystals of bis(L-asparaginium hydrogensquarate) monohydrate [BASQ; (C8H10N2O7)2·H2O] have been grown by solution technique. Crystallographic information was investigated by single-crystal X-ray diffraction (SCXRD) analysis. Hirshfeld surface and fingerprint plot studies were performed to understand the intermolecular interactions of the BASQ crystal in graphical representation. Functional group identification was studied with FT-IR (Fourier transform-IR) spectroscopy. The positions of proton and carbon atoms in the BASQ compound were analyzed using NMR spectroscopy. High transparency and a wide band gap of 3.49 eV were observed in the linear optical study by UV-vis-NIR spectroscopy. Intense and broad photoluminescence emissions at room temperature were observed in blue and blue-green regions. The frontier molecular orbitals of the BASQ molecule were obtained by the DFT/B3LYP method employing 6-311G** as the basis set. The dielectric study was carried out with temperature at various frequency ranges. The piezoelectric charge coefficient (d33) value of BASQ crystal was found to be 2 pC/N, which leads to its application in energy harvesting, mechanical sensors and actuators applications. In the non-linear optical study, the BASQ crystal showed promising SHG conversion efficiency. Mechanical properties of the BASQ crystal were studied experimentally by Vicker's microhardness technique, which revealed that the grown crystal belonged to the softer category. BASQ crystal void estimation reveals the mechanical strength and porosity of the material.

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BACKGROUND: Coumarin (2H-chromen-2-one) and its derivatives have a wide range of biological and pharmaceutical activities. They possess antitumor, anti-HIV, anticoagulant, antimicrobial, antioxidant, and anti-inflammatory activities. Synthesis and isolation of coumarins from different species have attracted the attention of medicinal chemists. Herein, we report the synthesis, molecular structure, dielectric, anticancer activity and docking studies with the potential target protein tankyrase. RESULTS: Molecular structure of (3E)-3-(4-methylbenzylidene)-3,4-dihydro-2H-chromen-2-one (MBDC) is derived from quantum chemical calculations and compared with the experimental results. Intramolecular interactions, stabilization energies, and charge delocalization are calculated by NBO analysis. NLO property and dielectric quantities have also been determined. It indicates the formation of a hydrogen bonding between -OH group of alcohol and C=O of coumarin. The relaxation time increases with the increase of bond length confirming the degree of cooperation and depends upon the shape and size of the molecules. The molecule under study has shown good anticancer activity against MCF-7 and HT-29 cell lines. Molecular docking studies indicate that the MBDC binds with protein. CONCLUSIONS: In this study, the compound (3E)-3-(4-methylbenzylidene)-3,4-dihydro-2H-chromen-2-one was synthesized and characterized by spectroscopic studies. The computed and experimental results of NMR study are tabulated. The dielectric relaxation studies show the existence of molecular interactions between MBDC and alcohol. Theoretical results of MBDC molecules provide the way to predict various binding sites through molecular modeling and these results also support that the chromen substitution is more active in the entire molecule. Molecular docking study shows that MBDC binds well in the active site of tankyrase and interact with the amino acid residues. These results are compared with the anti cancer drug molecule warfarin derivative. The results suggest that both molecules have comparable interactions and better docking scores. The results of the antiproliferative activity of MBDC and Warfarin derivative against MCF-7 breast cancer and HT-29 colon cancer cell lines at different concentrations exhibited significant cytotoxicity. The estimated half maximal inhibitory concentration (IC 50) value for MBDC and Warfarin derivative was 15.6 and 31.2 µg/ml, respectively. This enhanced cytotoxicity of MBDC in MCF-7 breast cancer and HT-29 colon cancer cell lines may be due to their efficient targeted binding and eventual uptake by the cells. Hence the compound MBDC may be considered as a drug molecule for cancer.Graphical abstractThe binding mode of the ligand MBDC at active site of protein and the graphical representation of cell inhibition for MCF-7 and HT-29 cell lines.

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Dielectric spectroscopy is used to investigate the structure, molecular dynamics, and relaxation phenomena in electric-field-induced switchable dark conglomerate (DC) phases in a bent-core liquid crystal. The DC phases are obtained by applying a high-frequency ac electric field in the B1rev phase or by cooling under a dc or an ac field from the isotropic phase. Although the DC phases exhibit good electro-optic switching properties, the dielectric parameters are different from those observed in typical lamellar SmCP phases and similar to those obtained in a non-switchable DC phase. We therefore propose that the dielectric response and reduced intensity of the relaxation modes may be a general feature in DC phases and may owe its origin to the deformed layer structure in which certain molecular motions are impeded. Further, we find that in the field-induced DC phases derived from the isotropic phase, the dielectric modes are affected by chiral segregation promoted by the applied field.

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Single crystal of l-valine doped ammonium dihydrogen phosphate has been grown by slow evaporation method at room temperature. The crystalline nature of the grown crystal was confirmed using powder X-ray diffraction technique. The different functional groups of the grown crystal were identified using Fourier transform infrared analysis. The UV-visible studies were employed to examine the high optical transparency and influential optical constants for tailoring materials suitability for optoelectronics applications. The cutoff wavelength of the title crystal was found to be 280nm with wide optical band gap of 4.7eV. The dielectric measurements were carried to determine the dielectric constant and dielectric loss at room temperature. The grown crystal has been characterized by thermogravimetric analysis. The second harmonic generation efficiency of the grown crystal was determined by the classical Kurtz powder technique and it is found to be 1.92 times that of potassium dihydrogen phosphate. The grown crystal was identified as third order nonlinear optical material employing Z-scan technique using He-Ne laser operating at 632.8nm.

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In this paper, we report the synthesis, growth and characterization of a new organic NLO single crystal of Bis (2,3-dimethoxy-10-oxostrychnidinium) phthalate nonahydrate, for the first time. The single crystal XRD study reveals that the crystal belongs to monoclinic system. The molecular structure and the nature of the vibrations were identified by vibrational and NMR spectroscopic studies. The UV absorption edge was found to be 330nm with a wide optical transmittance window covering the visible region. The crystal exhibits physicochemical stability upto 90.56°C. Various thermodynamic parameters were calculated from the TG data. The Kurtz powder second harmonic generation revealed that the SHG efficiency of the grown crystal was about 2.8 times that of KDP and was found to be phase matchable. The measured low value of birefringence indicates its suitability for NLO devices. The PL spectrum exhibited two peaks (355 and 406nm) due to the donation of protons from carboxylic acid to quartenium nitrogen. The dielectric behavior of the grown crystal was analyzed for different frequencies at different temperatures.

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A new organic-organic salt, 3-nitrophenol-1,3,5-triazine-2,4,6-triamine (2/1) (3-NPM) has been synthesized by slow evaporation technique at room temperature. Single crystal X-ray diffraction analysis reveals that 3-NPM crystallizes in orthorhombic system with centrosymmetric space group Pbca and the lattice parameters are a=15.5150(6) Å, b=12.9137(6) Å, c=17.8323(6) Å, α=ß=γ=90° and V=3572.8(2)(Å)(3). The geometry, fundamental vibrational frequencies are interpreted with the aid of structure optimization and normal coordinate force field calculations based on density functional theory (DFT) B3LYP/6-311G(d,p) method. IR and Raman spectra of 3-NPM have been recorded and analyzed. The complete vibrational assignments are made on the basis of potential energy distribution (PED). The electric dipole moment, polarizability and the first order hyperpolarizability values of the 3-NPM have been calculated. (1)H and (13)C NMR chemical shifts are calculated by using the gauge independent atomic orbital (GIAO) method with B3LYP method with 6-311G (d,p) basis set. Moreover, molecular electrostatic potential (MEP) and thermodynamic properties are performed. Mulliken and Natural charges of the title molecule are also calculated and interpreted. Thermal decomposition behavior of 3-NPM has been studied by means of thermogravimetric analysis. The dielectric measurements on the powdered sample have been carried out and the variation of dielectric constant and dielectric loss at different frequencies of the applied field has been studied and the results are discussed in detail.

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Chalcopyrite (CuFeS2) a variety of pyrite minerals was investigated through spectroscopic techniques and thermal analysis. The morphology and elemental analysis of the chalcopyrite have been done by high resolution SEM with EDAX. The lattice parameters were from the powder diffraction data (a=5.3003±0.0089 Å, c=10.3679±0.0289 Å; the volume of the unit cell=291.266 Å(3) with space group I42d (122)). The thermal decomposition behavior of chalcopyrite was studied by means of thermogravimetric analysis at three different heating rates 10, 15 and 20 °C/min. The values of effective activation energy (Ea), pre-exponential factor (ln A) for thermal decomposition have been measured at three different heating rates by employing Kissinger, Kim-Park and Flynn-Wall methods. Dielectric studies at different temperatures have also been carried out and it was found that both dielectric constant and dielectric loss decreases with the increase of frequency.

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