Synthesis, growth, structure, spectral, crystalline perfection and theoretical studies on (E)-N '-(diphenylmethylene)isonicotinohydrazide dihydrate crystals

Single crystals of (E)-N'-(diphenylmethylene)isonicotinohydrazide dihydrate have been grown by slow evaporation solution growth technique from ethanol at room temperature. The crystal belongs to triclinic system with the space group P (1) over bar and the cell parameters are, a = 8.679(5) angstrom, b = 9.753(5) angstrom, c = 11.007(5) degrees and V = 871.8(8)angstrom(3). The functional groups present in the molecule are confirmed by Fourier transform infrared spectroscopy and crystallinity by XRD. The crystals are transparent in the visible region and have a lower optical cut-off at similar to 410 nm with a band gap energy of 3.14 eV, estimated by the application of Kubelka-Munk algorithm. The crystalline perfection as evaluated by high-resolution X-ray diffraction analysis reveals multi peaks. Theoretical calculations were performed using Hartree-Fock method with 6-31G(d,p) as the basis set for to derive the optimized geometry, dipole moment and first-order molecular hyperpolarizality (beta) values

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Transparent optical quality single crystals of imidazolium L-tartrate (IMLT) were grown by conventional slow evaporation solution growth technique. Crystal structure of the as-grown IMLT was determined by single crystal X-ray diffraction analysis. Thermal analysis reveals the purity of the crystal and the sample is stable up to the melting point. Good transmittance in the visible region is observed and the band gap energy is estimated using diffuse reflectance data by the application of Kubelka-Munk algorithm. The powder X-ray diffraction study reveals the crystallinity of the as-grown crystal and it is compared with that of the experimental one. An additional peak in high resolution X-ray diffraction (HRXRD) indicates the presence of an internal structural low angle boundary. Second harmonic generation (SHG) activity of IMLT is significant as estimated by Kurtz and Perry powder technique. HOMO-LUMO energies and first-order molecular hyperpolarizability of IMLT have been evaluated using density functional theory (DFT) employing B3LYP functional and 6-31G(d,p) basis set. The optimized geometry closely resembles the ORTEP. The vibrational patterns present in the molecule are confirmed by FT-IR coinciding with theoretical patterns

Effect of magnesium doping on the properties and crystalline perfection of bis(thiourea)zinc(II) chloride crystals

In this article, the effect of magnesium doping on the properties of bis(thiourea)zinc(II) chloride (BTZC) crystals has been described. The incorporation of Mg(II) into the crystal lattice was confirmed by energy dispersive X-ray spectroscopy and quantified by inductively coupled plasma technique. The powder X-ray diffraction and FT-IR spectral analyses indicate that the crystal undergoes considerable stress as result of doping. SEM studies of pure and doped samples indicate the formation of structural defect centers in BTZC crystals. The TG-DTA studies reveal the purity of the materials, and no decomposition is observed up to the melting point. Improved crystalline perfection by doping is observed by high-resolution X-ray diffraction. High transmittance is observed, and the cutoff lambda is similar to 295 nm

Prediction of environment pollution by employing long short-term memory network

Air pollution levels have risen as an outcome of urban and industrial development in so many developing countries. People and governments all around the world are concerned about air pollution, which has a severe influence on both personal health and long-term global development. As a government, it is responsible for preventing and controlling air pollution, as well as monitoring the pollutant's impacts on human health. There are numerous computer models available, ranging from statistics to artificial intelligence. Pollution levels are still out of control in some parts of the world due to a wide range of sources and factors. Because of accurate estimates of future air pollution, the government can take necessary action. Forecasting air pollution levels based on environmental data is becoming increasingly relevant as people become more worried about global warming and urban sustainability. For replicating the complicated linkages between these variables, advanced Deep Learning (DL) algorithms hold enormous promise. The objective of this work is to provide a high level of accurate solution to the air pollution forecasting problem. Kaggle data will be employed to train a DL model that will forecast air pollution levels

Protic Ionic Liquid Assisted Synthesis and Characterization of Ferromagnetic Cobalt Oxide Nanocatalyst

Cobalt oxide (Co3O4) nanocatalyst was synthesized by sol-gel method using the protic ionic liquid namely 1-butylimidazolium glycolate as solvent and stabilizer. The obtained Co3O4 nanocatalyst was characterized by powder X-ray diffraction (XRD), Fourier transform infrared, High resolution scanning electron microscopy (HR-SEM), Energy dispersive X-ray (EDX), High resolution transmission electron microscopy (HR-TEM), Selected area electron diffraction, UV–Visible diffuse reflectance spectroscopy, Photoluminescence spectroscopy, Brunauer–Emmett–Teller surface area and Vibrating sample magnetometer (VSM). Powder XRD results showed the well-crystalline cubic structure of synthesized Co3O4 with size of 19.29 nm. Also, the sphere-like morphology of Co3O4 nanocatalyst was confirmed by HR-SEM and HR-TEM images. Furthermore, the synthesized Co3O4 nanocatalyst possessed optical band gap values of 1.75 and 2.46 eV and hence acted as a semiconducting material. In addition, the presence of small hysteresis loop in Magnetic measurement (VSM) confirmed the ferromagnetic nature of Co3O4 nanoparticles. Moreover, the synthesized Co3O4 nanocatalyst found to be used in photo-catalytic degradation of methylene blue and exhibited 94.61% efficiency

Crystal structure and Hirshfeld surface analysis of 4′-(2-chlorophenyl)-1′-methyl-3′′-phenyl-7′′,8′′-dihydro-5′′H-dispiro[indoline-3,2′-pyrrolidine-3′,6′′-isoquinoline]-2,5′′-dione

In the title dispiro compound, C32H26ClN3O2, the cyclohexanone ring of the isoquinoline unit has a distorted envelope conformation, with the methylene C atom adjacent to the spiro C atom as the flap. The central 1-methylpyrrolidine ring has an envelope conformation with the N atom as the flap. The mean planes of the indolin-2-one ring system, the chlorobenzene ring and the isoquinoline ring system are inclined to the mean plane of the central 1-methylpyrrolidine ring by 87.95 (11), 71.01 (12) and 88.81 (10)°, respectively. There are two short C—H...O intramolecular contacts present. In the crystal, molecules are linked via C—H... O hydrogen bonds, forming chains along the a-axis direction. The NH H atom is involved in a weak N—H...O hydrogen bond with the same carbonyl O atom. There are no further significant intermolecular contacts present. The largest contribution to the overall Hirshfeld surface of 52.3% is due to H—H contacts