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In the title Schiff base, C(14)H(10)N(2)OS, the azomethine double bond is in an E configuration; the benzothiazolyl ring (r.m.s. deviation = 0.007 Å) is coplanar with the phenyl-ene ring (r.m.s. deviation = 0.007 Å), the two rings being slightly bent at 2.6 (1)°. The hy-droxy H atom forms an intra-molecular hydrogen bond to the imino group. The bond dimensions of the monoclinic modification are similar to those of the ortho-rhom-bic modification [Liu et al. (2009 ▶). Acta Cryst. E65, o738].
Heteratom doping is a possible way to tune the hydrogen evolution reaction (HER) catalytic capability of electrocatalysts. In this work, we report the development of Mn-doped CoP (Mn–Co–P) nanosheets array on Ti mesh (Mn–Co–P/Ti) as an efficient 3D HER electrocatalyst with good stability at all pH values. Electrochemical tests demonstrate that Mn doping leads to enhanced catalytic activity of CoP. In 0.5 M H2SO4, this Mn–Co–P/Ti catalyst drives 10 mA cm–2 at an overpotential of 49 mV, which is 32 mV less than that for CoP/Ti. To achieve the same current density, it demands overpotentials of 76 and 86 mV in 1.0 M KOH and phosphate-buffered saline, respectively. The enhanced HER activity for Mn–Co–P can be attributed to its more thermo-neutral hydrogen adsorption free energy than CoP, which is supported by density functional theory calculations.
A set of novel N-methylspiropyrrolidine hybrids have been synthesized regio selectively employing 1,3-dipolar cycloaddition reaction of substituted chalcones with azomethine ylides (work up in situ from isatin and sarcosine). The spiropyrrolidines structures were studied using FT-IR, 1H and 13C NMR spectroscopic data, and was finally confirmed by X-ray diffraction study. Hirshfeld surface analysis was correlated with X-ray diffraction and described different intermolecular contacts. Good antibacterial activity was reported against gram-positive and gram-negative bacterial strains of Bacillus subtillis, Enterococcus faecalis, E. coli, and Pseudomonas aeruginosa. Initially, antibacterial activity of compounds was confirmed by the zone of inhibition. Most of the compounds have shown MIC and MBC in the range between 50-200 µg∕mL against both types of bacteria. Further, for mechanism of action, the tested compounds were checked for the inhibition of an established bacterial drug target, DNA gyrase using in silico approaches.
The electronic absorption spectra, ground-state geometries and electronic structures of symmetric and asymmetric squaraine dyes (SQD1-SQD4) were investigated using density functional theory (DFT) and time-dependent (TD-DFT) density functional theory at the B3LYP/6-311++G** level. The calculated ground-state geometries reveal pronounced conjugation in these dyes. Long-range corrected time dependent density functionals Perdew, Burke and Ernzerhof (PBE, PBE1PBE (PBE0)), and the exchange functional of Tao, Perdew, Staroverov, and Scuseria (TPSSh) with 6-311++G** basis set were employed to examine optical absorption properties. In an extensive comparison between the optical data and DFT benchmark calculations, the BEP functional with 6-311++G** basis set was found to be the most appropriate in describing the electronic absorption spectra. The calculated energy values of lowest unoccupied molecular orbitals (LUMO) were 3.41, 3.19, 3.38 and 3.23 eV for SQD1, SQD2, SQD3, and SQD4, respectively. These values lie above the LUMO energy (-4.26 eV) of the conduction band of TiO₂ nanoparticles indicating possible electron injection from the excited dyes to the conduction band of the TiO₂ in dye-sensitized solar cells (DSSCs). Also, aromaticity computation for these dyes are in good agreement with the data obtained optically and geometrically with SQD4 as the highest aromatic structure. Based on the optimized molecular geometries, relative positions of the frontier orbitals, and the absorption maxima, we propose that these dyes are suitable components of photovoltaic DSSC devices.
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
The title compound, anthracen-9-ylmethylene-(3,4-dimethylisoxazol-5-yl)amine (3), was synthesized in high yield by reaction of anthracene-9-carbaldehyde and 5-amino-3,4-dimethylisoxazole in ethanol. The structure of this new compound was confirmed by elemental analysis, IR, 1H NMR, 13C NMR and GC-MS spectral analysis.
