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C30H18F4IrN5·1.5[H2O], tetragonal, I41/a (no. 88), a = 37.5562(5) Å, b = 37.5562(5) Å, c = 9.2031(2) Å, V = 12980.7(4) Å3, Z = 16, Rgt(F) = 0.0312, wRref(F2) = 0.1166, T = 300(2) K.

Solid polymer electrolyte has been extensively studied as an alternative to liquid electrolyte that is often affected by the leakage, deformation and limited range of operating temperature issues. The present study was conducted in an attempt to synthesize polyurethane acrylate (PUA) as a host polymer to evaluate polymer performance supplemented with Li salt as polymer electrolytes. PUA was prepared by the reaction of jatropha oil polyol with toluene 2,4-diisocyanate and hydroxylethylmethylacrylate. Lithium perchlorate (LiClO4) salt with different percentage of weight in the range of 5 wt. % to 25 wt. % was added to PUA to produce the PUA electrolyte. The mixtures were cured under UV radiation to obtain thin polymeric films with good thermal stability and ionic conductivity. PUA with 25 wt. % lithium salt has the highest conductivity of 6.40 × 10−5 S cm−1 at room temperature. The finding was supported by Fourier transform infrared (FTIR). Electrode polarization occurrence was interpreted by the complex dielectric constant (Ɛr), dielectric loss (Ɛi), real electrical modulus (Mr), imaginary electrical modulus (Mi) and tan σ. The effect of lithium salt addition was investigated by differential scanning calorimeter (DSC), thermogravimetric analysis (TGA), X-ray diffraction (XRD) and scanning electron microscopy (SEM) analyses. Additionally, the ionic transport properties, transference number measurement and electrochemical stability were presented.

C13H16N2O3S, triclinic, P1‾$P\bar{1}$ (no. 2), a = 8.1998(4) Å, b = 9.1320(4) Å, c = 10.7062(6) Å, α = 106.183(5)°, β = 111.506(5)°, γ = 97.589(4)°, V = 691.27(7) Å3, Z = 2, Rgt(F) = 0.0346, wRref(F2) = 0.0957, T = 293(2) K.

E'Jiao is a traditional Chinese medicine derived from donkey skin. E'Jiao is reported to suppress elevated bone remodelling in ovariectomised rats but its mechanism of action is not known. To bridge this research gap, the current study aims to investigate the effects of E'Jiao on skeletal mineralisation, osteocyte and WNT signalling inhibitors in ovariectomised rats. Female Sprague–Dawley rats (3 months old) were ovariectomised and supplemented with E'Jiao at 0.26 g/kg, 0.53 g/kg and 1.06 g/kg, or 1% calcium carbonate (w/v) in drinking water. The rats were euthanised after two months of supplementation and their bones were collected for Fourier-transform infrared spectroscopy, histomorphometry and protein analysis. Neither ovariectomy nor treatment affected the skeletal mineral/matrix ratio, osteocyte number, empty lacunar number, and Dickkopf-1 and sclerostin protein levels (p > 0.05). Rats treated with calcium carbonate had a higher Dickkopf-1 level than baseline (p = 0.002) and E'Jiao at 0.53 g/kg (p = 0.002). In conclusion, E'Jiao has no significant effect on skeletal mineralisation, osteocyte and WNT signalling inhibitors in ovariectomised rats. The skeletal effect of E'Jiao might not be mediated through osteocytes. [ABSTRACT FROM AUTHOR]

[C40H28F3IrN5O]PF6, monoclinic, P21/c (no. 14), a = 20.2282(19) Å, b = 14.5095(11) Å, c = 12.6091(10) Å, β = 96.937(3)°, V = 3673.7(5) Å3, Z = 4, Rgt(F) = 0.0498, wRref(F2) = 0.1250, T = 107(2) K. [ABSTRACT FROM AUTHOR]

C13H16N2O3S, triclinic, P1 (no. 2), a = 8.1998(4) Å, b = 9.1320(4) Å, c = 10.7062(6) Å, α = 106.183(5)°, β = 111.506(5)°, γ = 97.589(4)°, V = 691.27(7) Å3, Z = 2, Rgt(F) = 0.0346, wRref(F2) = 0.0957, T = 293(2) K. [ABSTRACT FROM AUTHOR]

The crystal and molecular structures of two ReI tricarbonyl complexes, namely fac‐tricarbonylchlorido[1‐(4‐fluorocinnamoyl)‐3‐(pyridin‐2‐yl‐κN)pyrazole‐κN2]rhenium(I), [ReCl(C17H12FN3O)(CO)3], (I), and fac‐tricarbonylchlorido[1‐(4‐nitrocinnamoyl)‐3‐(pyridin‐2‐yl‐κN)pyrazole‐κN2]rhenium(I) acetone monosolvate, [ReCl(C17H12ClN4O3)(CO)3]·C3H6O, (II), are reported. The complexes form centrosymmetric dimers that are linked into one‐dimensional columns by C—H…Cl and N—O…H interactions in (I) and (II), respectively. C—H…Cl interactions in (II) generate two R21(7) loops that merge into a single R21(10) loop. These interactions involve the alkene, pyrazole and benzene rings, hence restricting the ligand rotation and giving rise to a planar conformation. Unlike (II), complex (I) exhibits a twisted conformation of the ligand and a pair of molecules forms a centrosymmetric dimer with an R22(10) loop via C—H…O interactions. The unique supramolecular structures of (I) and (II) are determined by their planarity and weak interactions. The planar conformation of (II) provides a base for appreciable π–π stacking interactions compared to (I). In addition, an N—O…π interaction stabilizes the supramolecular structure of (II). We report herein the first n→π* interactions of ReI tricarbonyl complexes, which account for 0.33 kJ mol−1. Intermolecular C—H…Cl and C—H…O interactions are present in both complexes, with (II) showing a greater preference for these interactions compared to (I), with cumulative contributions of 48.7 and 41.5%, respectively. The influence of inductive (fluoro) and/or resonance (nitro) effects on the π‐stacking ability was further supported by LOLIPOP (localized orbital locator‐integrated π over plane) analysis. The benzene ring of (II) demonstrated a higher π‐stacking ability compared to that of (I), which is supported by the intrinsic planar geometry. The HOMA (harmonic oscillator model of aromaticity) index of (I) revealed more aromaticity with respect to (II), suggesting that NO2 greatly perturbed the aromaticity. The Hirshfeld fingerprint (FP) plots revealed the preference of (II) over (I) for π–π contacts, with contributions of 6.8 and 4.4%, respectively. [ABSTRACT FROM AUTHOR]

A protective conductive polymer electrolyte (PE) composed of poly(vinylidenefluoride-co-hexafluoropropylene), 49% poly(methylmethacrylate)-grafted natural rubber and lithium tetrafluoroborate (PVdF-HFP-MG49-LiBF4, also referred as PHMLi) was used as a strategic method to improve the photocatalyst stability of the dye sensitiser on a TiO2 photoanode. PHMLi was fabricated onto a ruthenium dye-sensitised TiO2 photoanode (FTO/TiO2/Ru/PHMLi) using a dip-coating technique. The COOH anchoring groups in the ruthenium dye are known to undergo hydrolysis in photoelectrochemical cell (PEC) in a direct water-splitting reaction causing the ruthenium dye to desorb from the TiO2 photoanode. Thus, PHMLi was applied to sustain the physical, chemical and photostability properties of the ruthenium dye. The PEC properties of FTO/TiO2/Ru/PHMLi were investigated using a 0.5 M KOH electrolyte. The result indicated that PHMLi protective layer exhibited the ability to retain the ruthenium dye sensitiser on the TiO2 surface and improved the overall photocatalyst stability of the PEC photoanode. [ABSTRACT FROM AUTHOR]

Widespread resistance of Plasmodium falciparum to current artemisinin-based combination therapies necessitate the discovery of new medicines. Pharmacophoric hybridization has become an alternative for drug resistance that lowers the risk of drug–drug adverse interactions. In this study, we synthesized a new series of hybrids by covalently linking the scaffolds of pyrano[2,3-c]pyrazole with 4-aminoquinoline via an ethyl linker. All synthesized hybrid molecules were evaluated through in vitro screenings against chloroquine-resistant (K1) and -sensitive (3D7) P. falciparum strains, respectively. Data from in vitro assessments showed that hybrid 4b displayed significant antiplasmodial activities against the 3D7 strain (EC50 = 0.0130 ± 0.0002 μM) and the K1 strain (EC50 = 0.02 ± 0.01 μM), with low cytotoxic effect against Vero mammalian cells. The high selectivity index value on the 3D7 strain (SI > 1000) and the K1 strain (SI > 800) and the low resistance index value from compound 4b suggested that the pharmacological effects of this compound were due to selective inhibition on the 3D7 and K1 strains. Molecular docking analysis also showed that 4b recorded the highest binding energy on P. falciparum lactate dehydrogenase. Thus, P. falciparum lactate dehydrogenase is considered a potential molecular target for the synthesized compound. [ABSTRACT FROM AUTHOR]

The functionalization of N-(benzo[d]thiazol-2-yl)benzamide with a nitro (NO2) substituent influences the solid-state arrangement, absorption and fluorescence properties of these compounds. Each of these compounds crystallised in a different crystal system or space group, namely a monoclinic crystal system with P21/n and C2/c space groups for o-NO2 and m-NO2 derivatives, respectively, and an orthorhombic crystal system (Pbcn space group) for p-NO2 derivative. The o-NO2 substituent with intrinsic steric hindrance engendered a distorted geometry. Conversely, the m-NO2 derivate displayed the most planar geometry among the analogues. The solid-state architectures of these compounds were dominated by the N−H···N and C−H···O intermolecular hydrogen bonds and were further stabilised by other weak interactions. The dimer synthons of the compounds were established via a pair of N−H···N hydrogen bonds. These findings were corroborated by a Hirshfeld surface analysis and two-dimensional (2D) fingerprint plot. The interaction energies within the crystal packing were calculated (CE-B3LYP/6-31G(d,p)) and the energy frameworks were modelled by CrystalExplorer17.5. The highly distorted o-NO2 congener synthon relied mainly on the dispersion forces, which included π–π interactions compared to the electrostatic attractions found in m-NO2. Besides, the latter possesses an elevated asphericity character, portraying a marked directionality in the crystal array. The electrostatic and dispersion forces were regarded as the dominant factors in stabilising the crystal packing. [ABSTRACT FROM AUTHOR]

High-quality Cu 2 O nanowire (NW) photocathode was successfully fabricated upon annealing Cu(OH) 2 NW precursor. The precursor was prepared via a wet chemical oxidation method [Cu foil + (NH 4 ) 2 S 2 O 8 + NaOH] which is always accompanied with unfavourable nanostructured CuO. However, the present study has synthesized the precursor without the emergence of CuO with modified growth solution at room temperature. Under proper growth condition, the height and width of pure, vertically erected Cu(OH) 2 NW has increased proportionally to the ageing time for growing NW. The photoelectrochemical (PEC) measurement of Cu 2 O NW under 100 mW cm −2 light irradiation and 0.5 M Na 2 SO 4 electrolyte solution, has generated − 5.45 mA cm −2 at − 0.6 V vs. Ag/AgCl. The high photocurrent density was attributed to the high carrier density (2.69 × 10 21 cm −3 ) accompanied with a low charge transfer resistant under illumination. The inexpensive and highly scalable Cu 2 O NW is a promising photocathode for PEC solar to energy application. [ABSTRACT FROM AUTHOR]