Remarkable high efficiency of red emitters using Eu(III) ternary complexes

We have synthesized Eu(iii) ternary complexes possessing record photoluminescence yields up to 90%. This high luminescence performance resulted from the absence of quenching moieties in the Eu coordination environment and an efficient energy transfer between ligands, combined with a particular symmetry of the coordination environment

Direct refinement of the atomic structure of MoS₂layered compounds from PXRD

The graphene analog MoS2can be exfoliated into single-layer dispersion of MoS2crystals by reduction of starting material to LiMoS2followed by detachment of its layers in aqueous solvents. This dispersion reacts with organic salts in solution, producing precipitates of layered MoS2intercalated with their cations [1]. Most of these compounds have distinct chemical composition and powder X-ray diffraction (PXRD) patterns. The analysis of published data, however, indicates that these diffraction patterns were used only for fingerprinting and estimation of cation size and orientation by checking the positions of the basal (00l) reflections. The low-intensity hkl zone of the diffraction patterns was effectively ignored. In the current work, we report that the diffraction patterns of MoS2intercalation compounds contain enough information to refine their atomic structure directly. We found that the patterns of (NR4)x MoS2(R=alkyl, H) compounds correspond to turbostratic disorder of MoS2-organic layers. The patterns were indexed with a common orthorhombic cell. The cell content was Rietveld refined using a modification of a "supercell approach" [2,3] developed for full-pattern modeling of disordered clays. We determined that the Mo atoms in MoS2layers in the intercalation compounds change the coordination from prismatic to octahedral and that the S atoms form "nanorunnels" containing organic cations. The geometry of the Mo-Mo chains forming in the layer was consistent with the EXAFS data. The ordering of the organic layer depended on the nature of the cation, with (NEt4)x MoS2notably ordered enough to have specific stoichiometric composition (x=1/6) defined by the intralayer packing. The PW-DFT-d calculations based on our model confirmed our results. The developed approach allows determination of previously inaccessible atomic structures of a wide class of MoS2-based layered compounds using commercially available software and laboratory X-ray diffraction data.</jats:p

Novel Polymorph of Favipiravir—An Antiviral Medication

Various solid forms of pharmaceutically important compounds exhibit different physical properties and bioactivity; thus, knowledge of the structural landscape and prediction of spontaneous polymorph transformations for an active pharmaceutical ingredient is of practical value for the pharmaceutical industry. By recrystallization from ethyl acetate, a novel polymorph of 6-fluoro-3-hydroxypyrazine-2-carboxamide (trademark favipiravir, RNA polymerase inhibitor) was obtained and characterized using differential scanning calorimetry (DSC), infra-red spectroscopy and powder X-ray diffraction (XRD) analysis. The favipiravir molecule in two polymorphs realizes similar H-bonding motifs, but the overall H-bonded networks differ. Based on periodic density functional theory calculations, the novel tetragonal polymorph with two interpenetrated H-bonded networks is slightly less stable than the orthorhombic one with the zst topology of the underlying H-bonded net that is in accord with experimentally observed powder XRD patterns of slow conversion of the tetragonal phase to the orthorhombic one. However, topological analysis of net relations revealed that no transformations can be applied to convert H-bonded networks in the experimental unit cells, and DSC data indicate no solid-state reactions at heating.</jats:p

Novel Polymorph of Favipiravir—An Antiviral Medication

Various solid forms of pharmaceutically important compounds exhibit different physical properties and bioactivity; thus, knowledge of the structural landscape and prediction of spontaneous polymorph transformations for an active pharmaceutical ingredient is of practical value for the pharmaceutical industry. By recrystallization from ethyl acetate, a novel polymorph of 6-fluoro-3-hydroxypyrazine-2-carboxamide (trademark favipiravir, RNA polymerase inhibitor) was obtained and characterized using differential scanning calorimetry (DSC), infra-red spectroscopy and powder X-ray diffraction (XRD) analysis. The favipiravir molecule in two polymorphs realizes similar H-bonding motifs, but the overall H-bonded networks differ. Based on periodic density functional theory calculations, the novel tetragonal polymorph with two interpenetrated H-bonded networks is slightly less stable than the orthorhombic one with the zst topology of the underlying H-bonded net that is in accord with experimentally observed powder XRD patterns of slow conversion of the tetragonal phase to the orthorhombic one. However, topological analysis of net relations revealed that no transformations can be applied to convert H-bonded networks in the experimental unit cells, and DSC data indicate no solid-state reactions at heating

Novel Polymorph of Favipiravir—An Antiviral Medication

Various solid forms of pharmaceutically important compounds exhibit different physical properties and bioactivity; thus, knowledge of the structural landscape and prediction of spontaneous polymorph transformations for an active pharmaceutical ingredient is of practical value for the pharmaceutical industry. By recrystallization from ethyl acetate, a novel polymorph of 6-fluoro-3-hydroxypyrazine-2-carboxamide (trademark favipiravir, RNA polymerase inhibitor) was obtained and characterized using differential scanning calorimetry (DSC), infra-red spectroscopy and powder X-ray diffraction (XRD) analysis. The favipiravir molecule in two polymorphs realizes similar H-bonding motifs, but the overall H-bonded networks differ. Based on periodic density functional theory calculations, the novel tetragonal polymorph with two interpenetrated H-bonded networks is slightly less stable than the orthorhombic one with the zst topology of the underlying H-bonded net that is in accord with experimentally observed powder XRD patterns of slow conversion of the tetragonal phase to the orthorhombic one. However, topological analysis of net relations revealed that no transformations can be applied to convert H-bonded networks in the experimental unit cells, and DSC data indicate no solid-state reactions at heating

Structural Significance of Hydrophobic and Hydrogen Bonding Interaction for Nanoscale Hybridization of Antiseptic Miramistin Molecules with Molybdenum Disulfide Monolayers

This paper reports an easy route to immobilize the antiseptic drug miramistin (MR) molecules between the sheets of molybdenum disulfide, known for excellent photothermal properties. Two hybrid layered compounds (LCs) with regularly alternating monolayers of MR and MoS2, differing in thickness of organic layer are prepared and studied by powder X-ray diffraction (PXRD), X-ray photoelectron spectroscopy (XPS), density functional theory (DFT) calculations and quantum theory of atoms in molecules (QTAIM) topological analysis. The obtained structural models elucidate the noncovalent interaction network of MR molecules confined in the two-dimensional spacing surrounded by sulfide sheets. It emerged that the characteristic folded geometry of MR molecule previously evidenced for pure miramistin is preserved in the hybrid structures. Quantification of the energetics of bonding interactions unveils that the most important contribution to structure stabilization of both compounds is provided by the weak but numerous CH…S bonding contacts. They are accompanied by the intra- and inter-molecular interactions within the MR layers, with dominating bonding effect of intermolecular hydrophobic interaction. The results obtained in the models provide a comprehensive understanding of the driving forces controlling the assembly of MR and MoS2 and may lead towards the development of novel promising MoS2-based photothermal therapeutic agents.</jats:p