Significance of rod shape transformation of tetrahedral TiO2 under thermal influence for enhanced solar photocatalysis

TiO₂ nanorods (NRs) have been successfully synthesized via simple hydrothermal technique utilizing TiCl₄ as precursor at varied temperature of 160 °C, 200 °C and 250 °C, respectively. Further, thermal treatment was done in the close system at calcinations temperature thrice of the synthesis temperature. The prepared NRs were well characterized for the various physio-chemical natures of the materials. Crystallographic and morphological investigations showed that the samples exhibited high crystallinity with diameter ranges from 300 to 400 nm and length in several micrometers. XPS analysis proved the existence of oxygen defects that were created during the synthesis. The solar photocatalysis showed 81.27%, 92.20% and 58.79% removal of color by NR1, NR2 and NR3, respectively, within 300 min of direct sun irradiation time. The first-order kinetic model fits the better curve with the correlation coefficients of 0.97509, 0.97608 and 0.98417, respectively. Trapping experiments shows the dominant of holes and superoxide as the primary reactive oxygen species.

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Crystal Structure of 1-(4-(5,6-Dihydropyridazin-1(4H)-yl)Phenyl)-N-Methylmethanesulfonamide

Crystallography Reports - The title compound, 1-(4-(5,6-dihydropyridazin-1(4H)-yl)phenyl)-N-methylmethanesulfonamide (C12H17N3O2S), was isolated as an impurity during the preparation of sumatriptan...     

Interprotein Electron Transfer between FeS-Protein Nanowires and Oxygen-Tolerant NiFe Hydrogenase

Self-assembled redox protein nanowires have been exploited as efficient electron shuttles for an oxygen-tolerant hydrogenase. An intra/inter-protein electron transfer chain has been achieved between the iron-sulfur centers of rubredoxin and the FeS cluster of [NiFe] hydrogenases. [NiFe] Hydrogenases entrapped in the intricated matrix of metalloprotein nanowires achieve a stable, mediated bioelectrocatalytic oxidation of H₂ at low-overpotential.     

XRD and AFM studies of ZnS thin films produced by electrodeposition method

The structure and morphology of ZnS thin films were investigated. ZnS thin films have been grown on an indium tin oxide glass substrate by electrodeposition method using zinc chloride and sodium thiosulfate solutions at room temperature. The X-ray diffraction patterns confirm the presence of ZnS thin films. From the AFM images, grain size decreases as the cathodic potential becomes more negative (from ?1.1 to ?1.3 V) at various deposition periods. Comparison between all the samples reveals that the intensity of the peaks increased, indicating better crystalline phase for the films deposited at ?1.1 V. These films show homogeneous and uniform distribution according to AFM images. On the other hand, XRD analysis shows that the number of ZnS peaks increased as deposition time was increased from 15 to 30 min at ?1.1 V. The AFM images show thicker films to be formed at ?1.1 V indicating more favourable condition for the formation of ZnS thin films.     

SYNTHESIS AND SPECTRAL CHARACTERIZATION OF DIETHYL 2-[ARYL(4-ARYL-1,2,3-SELENADIAZOL-5-YL)METHYL]MALONATE

Synthesis and characterization of several diethyl 2-[aryl(4-aryl-1,2,3-selenadiazol-5-yl)methyl]malonates are reported.     

Tandem Ring Opening and Oximation of Ethyl 3‐Aroyl‐1‐cyano‐4‐hydroxy‐2,4,6‐triarylcyclohexanecarboxylate by Hydroxylamine

The reaction of hydroxylamine hydrochloride with ethyl 3‐aroyl‐1‐cyano‐4‐hydroxy‐2,4,6‐triarylcyclohexanecarboxylate has led to the formation of ethyl 2‐[amino(hydroxyimino)methyl]‐3‐aryl‐5‐(hydroxyimino)‐5‐arylpentanoate via a tandem ring opening and oximation process. The structures of the products are confirmed by NMR and X‐ray techniques, and the conformational features of the product arrived at are compared with a molecular dynamics simulation study.     

Crystal structure analysis,Hirshfeld surface analysis,spectral investigations (FT-IR,FT-R), DFT calculations,ADMET studies and molecular docking of 3H-Methyl-1H-pyrazole-1-carboxamide (3MPC)

On 3H-Methyl-1H-pyrazole-1-carboxamide (3MPC), Single crystal XRD, Fourier Transform Infrared Spectroscopy, Fourier Transform Raman Spectroscopy, Molecular Electrostatic Potential, Density function theoretical analysis and Molecular docking analysis are conducted. The target protein docking experiments revealed that the small molecule (MET) is a good molecule that docks well with several Nav channel 1 targets. Molecular Electrostatic Potential (MEP) aids in the optimization of protein-ligand electrostatic interactions. The molecular surface and hydrogen bonding interactions in the 3MPC crystal structure were located and analyzed using a fingerprint plot and Hirshfeld Surfaces. DFT–B3LYP calculations with the 6-31G (d,p) basis set are used to establish the optimised structure of the MET molecule, and the measured vibrational frequencies are compared to experimental values. The parameters of absorption, distribution, metabolism, excretion (ADME) and toxic (Tox) were assessed using the online server preADMET.     

Pressure-induced interband optical transitions in an InAs0.8P0.2/InP quantum wire

Hydrostatic pressure-induced exciton binding energy in an InAs_0.8P_0.2/InP quantum well wire is investigated taking into account the geometrical confinement effect. Numerical calculations are carried out using variational approach within the single-band effective-mass approximation. The compressive strain contribution to the confinement potential is included throughout the calculations. The energy difference of the ground and the first excited state is found with the consideration of spatial confinement effect in the influence of pressure. The second-order susceptibility of harmonic generation is carried out using the compact density method. The optical gain as a function of incident photon energy is computed in the presence of the hydrostatic pressure. The result shows that the range of wavelength for the potential applications of telecommunications (1.3–1.55 μm) can be obtained by the application of the hydrostatic pressure. We believe that the obtained results can be applied for tuning the ranges of fibre optical wavelength in telecommunications.     

Biocatalytic deracemization of alkyl-2-hydroxy-4-arylbut-3-ynoates using whole cells of Candida parapsilosis ATCC 7330

Racemic alkyl-2-hydroxy-4-arylbut-3-ynoates were deracemized to the (S)-alkyl-2-hydroxy-4-arylbut-3-ynoates in excellent enantiomeric excesses (up to >99%) and good isolated yields (up to 81%) with the biocatalyst Candida parapsilosis ATCC 7330. The absolute configuration of the resulting enantiomer was assigned by ¹H NMR using Mosher’s method.