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Single crystals of hydrogen bonded 4-methoxyanilinium perchlorate (4MAPC) have been grown and the corresponding structure has been confirmed by Single crystal XRD analysis. The charge transfer on the nitrogen site of 4-methoxyaniline has been confirmed from elongated carbon and nitrogen bond distances. The Quantum chemical calculations of 4-methoxyanilinium perchlorate have been studied at HF and DFT methods with 6-311++G(d,p) level of theory to get the optimized geometry, FT-IR/FT-Raman spectra, charge distributions and the microscopic NLO efficiency of the title compound. The HOMO-LUMO analysis indicates that the electron delocalization and the energy gap between the HOMO-LUMO of the 4MAPC indicates the charge transfer within the molecule. The energy gap values between the molecular orbitals are 4.7358 eV (DFT)/6.8044(HF) eV, which makes the compound more reactive. The Population analysis has been studied and discussed. The Hirshfeld surface analysis suggests that the most significant contribution to the crystal packing is by O...H contacts (29%). The microscopic NLO parameters of 4MAPC have been calculated and the relative second order hyperpolarizability (γ) of the compound has found to be 47 times greater than that of standard Urea.. [ABSTRACT FROM AUTHOR]

The spinel ternary ferrites were a wonderfully adaptable class of metal oxides with distinct magnetic and electrical characteristics. In this work, the magnetic and electrochemical properties of NiZnFe2O4 nanoparticles (NPs) were synthesized by the microwave combustion method. The structural and morphological studies of NiZnFe2O4 NPs were characterized by X-ray diffraction (XRD) and scanning electron microscope (SEM). The synthesized NPs were crystallized in the spinel structure with the Fd 3 ¯ m space group. The magnetic properties were examined by a vibrating sample magnetometer (VSM). The magnetic data analysis confirms that the coercivity of the synthesized NPs is nearly zero at room temperature, the saturation magnetization values (Ms) 87.37. Electrochemical studies reveal that NiZnFe2O4 NPs have superior electrochemical performance. The fabricated supercapacitor device displayed a specific capacitance (73.28 F g−1), energy density (3.56 Wh kg−1) and power density (2051.28 W kg−1) respectively. The remarkable cycling stability over 10,000 cycles confirms the excellent reliability of the device for the energy storage application. [ABSTRACT FROM AUTHOR]

A pyrazolone based novel Schiff base, 4-aminiumantipyrine salicylate (4AAPSAL) was synthesized and single crystals had been grown by slow evaporation technique. It was characterized by using Single crystal XRD, FT-IR, FT-Raman and Thermogravimetric analyses. To obtain the ground state optimized geometry of the title molecule, Density Functional Theory (DFT) calculations were carried out by B3LYP method using 6-311++G(d,p) basis set. The title molecule was crystallized in the monoclinic system with the space group P21/c which was confirmed by single-crystal XRD. The protonation is evidenced by the elongated C–N bond distance in the N site of cation and COO- symmetric bond distances which confirms the deprotonation in the anion. Mulliken charges show that the H18 (0.556 e) atom have higher positive charge than other hydrogen, because this hydrogen atom is participating in the O-H...O intermolecular hydrogen bond in solid crystalline state. In addition, the thermal behavior and cytotoxicity test of the title compound were investigated. Cytotoxicity test results show that the 4AAPSAL is biologically active. [ABSTRACT FROM AUTHOR]

The development of hierarchical metal–organic frameworks (MOFs) consisting of interconnected nanostructures is of great importance for biosensors, gas separation, energy storage, healthcare and catalysis as a consequence of efficient mass transfer kinetics by means of mesopores. We outline a simple strategy to modify zeolitic imidazolate framework-8 (ZIF-8) with porous V2O5 to achieve V2O5 incorporated ZIF-8 nanocomposites through a simple in situ synthesis method. Powder X-ray diffraction and infrared spectroscopy analyses confirmed the formation of the hybrid nanocomposites. A strong band at 421 cm−1 corresponding to Zn–N stretching has been observed due to the bonding of the zinc atoms in the ZIF-8 structure with the nitrogen atoms of the 2-methylimidazole linker during the formation of V2O5@ZIF-8 composites. The nanocomposites have been morphologically characterized using scanning electron microscopy and transmission electron microscopy analyses. The electrochemical performance is evaluated based on high potential redox reactions occurring in a blend of additive redox electrolytes in a potential window of 0.85 V, attaining a capacity of 802.88 F g−1 at 10 A g−1. These hybrid nanocomposites have higher electrochemical capacitance than ZIF-8 nanocrystals as advanced materials for supercapacitor electrodes. This fascinating electrochemical capability is majorly associated with the synergistic effect of the Zn-MOF and vanadia nanoparticles. These characteristics make our V2O5@ZIF-8 nanocomposite an ideal MOF-based electrode for high-performance energy storage applications. An asymmetric supercapacitor device fabricated using the redox additive electrolyte shows energy densities and power densities of 8.56 Wh kg−1 and 1923.07 W kg−1, respectively. [ABSTRACT FROM AUTHOR]

In the current study, proton conducting polymer blend electrolytes have been prepared with poly (vinyl chloride) (PVC), poly(methyl methacrylate) (PMMA), Ammonium thiocyanate (NH4SCN) salt and Tetrahydrofuran (THF) as solvent through solution-casting method. The complexation of these films have been studied by FTIR spectroscopy. The increase in amorphousness of the films with the increase in NH4SCN content has been confirmed by XRD analysis. The effect of salt concentration and the ionic conductivity of the polymer blend films have been analyzed by using AC impedance spectroscopy. At room temperature, prepared blend polymer electrolyte system PVC (50 wt.%)/PMMA (25 wt.%). NH4SCN (25 wt.%) has been established with highest ionic conductivity of 1.06 × 10–8 S/cm. Dielectric relaxation studies of the polymer blend electrolyte film have been studied. The rise of the dielectric polarization of the films is proved by increase in dielectric constant and dielectric loss. The peaks appeared in the imaginary part of the electric modulus reveals the ion conduction occurs through the relaxation dynamic. [ABSTRACT FROM AUTHOR]

In this article, BaTiO3 and Ba0.98Nd0.02TiO3 ceramics were prepared by high temperature conventional solid state reaction, followed by microwave sintering (MS) process separately. A comparative study on structural, morphological and electrical properties has been employed by powder X-ray diffraction (PXRD), Raman, scanning electron microscope and dielectric and ferroelectric measurements. PXRD and profile refinement analysis results revealed that tetragonal phase at room temperature. The Raman spectroscopy provided useful information on the presence of tetragonal symmetry. Surface morphology of the MS sample showed dramatic changes from scanning electron micrographs. Dielectric and ferroelectric behavior observed for MS sample. [ABSTRACT FROM AUTHOR]

Amino­pyridine and phthalic acid are well known synthons for supra­molecular architectures for the synthesis of new materials for optical applications. The 2-amino­pyridinium hydrogen phthalate title salt, C5H7N2+·C8H5O4−, crystallizes in the non-centrosymmetric space group P21. The nitro­gen atom of the –NH2 group in the cation deviates from the fitted pyridine plane by 0.035 (7) Å. The plane of the pyridinium ring and phenyl ring of the anion are oriented at an angle of 80.5 (3)° to each other in the asymmetric unit. The anion features a strong intra­molecular O—H∙∙∙O hydrogen bond, forming a self-associated S(7) ring motif. The crystal packing is dominated by inter­molecular N—H∙∙∙O hydrogen bonds leading to the formation of 21 helices, with a C(11) chain motif. They propagate along the b axis and enclose R2²(8) ring motifs. The helices are linked by C—H∙∙∙O hydrogen bonds, forming layers parallel to the ab plane. Hirshfeld surface analysis and two-dimensional fingerprint plots were used to investigate and qu­antify the inter­molecular inter­actions in the crystal. [ABSTRACT FROM AUTHOR]