Robustness of hydrogen bonding in the construction of supramolecular architectures in protonated perchlorate salts.

Five new multicomponent salts of perchloric acid with a series of substituted anilines and N-heterocyclic amines namely Diphenylaminium perchlorate (DPAPC) (1), 2, 5-dichloroanilinium perchlorate (25DAP) hydrate (2), 4-Methylanilinium perchlorate (4MAPC) (3), 4-diamino-6-methyl-1, 3, 5-triazin-1-ium hydrogen perchlorate (24DAMTHP) (4), and 8-hydroxyquinolinium hydrogen perchlorate (8HQP) (5) were prepared and structurally characterized. The entire complexes were subjected to FTIR and elemental analysis. A vast family of intermolecular contacts N-H…O, O-H…O, N-H…N, and C-H…O was observed, which are key ingredient in the generation of privileged supramolecular self-assemblies appeared as one-dimensional chain, two-dimensional ladder, and helix. Cambridge Structural Database (CSD) analysis of 52 hits revealed the perchloric acid display higher propensity of ladder architectures. Molecular stability of the complexes was studied by quantum chemical calculations using DFT/B3LYP method with 6-31G(d,p) basis set. Furthermore, their relative charge distributions were identified using molecular electrostatic potential map. The use of Hirshfeld surfaces in combination with fingerprint plots was visualized in order to study the closer contacts within the molecule. The relative contribution of the whole percentage of interactions associated is highlighted.

Are Low Serum Vitamin D Levels a Risk Factor for Advent of COVID-19 Associated Rhinocerebral Mucormycosis: A Preliminary Case Control Study.

To determine whether low serum vitamin D level is a risk factor for development of Rhinocerebral mucormycosis in COVID-19 afflicted patients. A case control study was conducted in a tertiary care hospital utilizing the archived records of COVID-19 afflicted Rhinocerebral mucormycosis cases and age and gender matched controls. The mean value (± standard deviation) of vitamin D level in patients with Mucormycosis was 19.65 ± 13.07 ng/ml and in control subjects it was 27.88 ± 18.04 ng/ml.There was a significant difference between groups (p = 0.02). Thus, low Vitamin D level may be implicated as a risk factor for the advent of mucormycosis in a COVID-19 afflicted patient and therefore Vitamin D supplements may be provided to such patients to achieve normal serum levels.

Association of COVID-19 with Rhino-Cerebral Mucormycosis: An Observational Study.

Mucormycosis is becoming more common in patients infected with or recovering from COVID-19 under the current situation. However, there is a scarcity of research on a specific group of COVID-19 individuals who are predisposed to mucormycosis. As a result, a retrospective observational study was undertaken to assess the possible connection of mucormycosis with COVID-19. The goal was also to investigate the link between diabetes mellitus, mucormycosis and COVID-19. The occurrence and severity of the disease among the case records were assessed using signs and symptoms, investigations conducted during COVID-19, and serological test results. Patients were classified as previously known diabetics, recently diagnosed diabetics, or non-diabetics based on their history of pre-existing DM and HBA1c levels at the time of reporting for mucormycosis. The findings show that mild COVID-19-infected patients and non-diabetic patients have a high incidence of COVID-19-associated mucormycosis (CAM). As a result, all clinicians participating in the care of COVID-infected patients must be aware of the significant risk of secondary mucormycosis in the post-recovery phase, even in those with mild or moderate symptoms.

Tuning the reactivity of tri-s-triazine, trinitro-tri-s-triazine and ternary tri-s-triazine graphitic C3N4 quantum dots through H-functionalized and B-doped complexes: A density functional study.

Modifying the structures and doping are proven to be effective methods to tune the structural and electrical properties of g-C3N4 quantum dots. Hence, in this study, tri-s-triazine and tri-nitro tri-s-triazine have been studied by functionalizing their edges with hydrogen. The H-functionalized tri-nitro tri-s-triazine quantum dot displays a buckled structure with a band gap of 1.988 eV, whereas the tri-s-triazine demonstrates a planner structure with a band gap of 1.636 eV. The obtained results have been compared with the previous results. The absorbance spectrum of H-functionalized trinitro tri-s-triazine falls under the visible region with a peak value of 488 nm, and the absorption spectrum of tri-s-triazine falls at 790 nm. The planarity of the tri-nitro tri-s-triazine structure is improved by doping the B atom in the N site, and the band gap of H-functionalized B doped tri-nitro tri-s-triazine is 1.143 eV. The absorbance spectrum of H-functionalized B doped tri-nitro tri-s-triazine is 508 nm. The reactivity of the structure is increased by doping B atoms, and it is confirmed by the electrophilicity index. Similarly, the H-functionalized B doped tri-s-triazine exhibits a band gap of 1.328 eV. Further, the tri-s-triazine structures are arranged in ternary form, and the properties are studied by increasing the number of B atoms in the tri-s-triazine rings. The outcome presents that the structures are planar, and band gap values are reduced further. Also, the reactivity of the sheets is increased, which is confirmed by the electrophilicity index. It is proposed that the sheets with a high reactivity can be used for the removal of hazardous ions and molecules from the industrial wastage.

Exploring the synergistic effect of NixSn2xS4x thiospinel with MWCNTs for enhanced performance in dye-sensitized solar cells, the hydrogen evolution reaction, and supercapacitors.

Trifunctional nickel tin sulfide (NixSn2xS4x) with a thiospinel-like structure composited with multiwalled carbon nanotubes (MWCNTs) (M-NixSn2xS4x) was synthesized by a facile method. The unit cell arrangement of the prepared composite was studied by density functional theory, and the theoretical interpretation satisfactorily inferred the presence of a synergistic effect between the thiospinel and MWCNTs. The high metallic conductivity and superior electrocatalytic activity of the M-NixSn2xS4x composite endow it with diverse applications. The composite shows promise as a counter electrode for dye-sensitized solar cells (efficiency of 4.67% for fluorine-doped indium tin oxide compared to 5.23% for platinum); an efficient catalyst for the hydrogen evolution reaction with good cycling stability and a low overpotential of -41 mV at a cathode current density of 10 mA cm2 and a Tafel slope of 43 mV dec-1 on a graphite sheet electrode; and an impressive capacitance material on a graphite sheet electrode alternative to expensive current collectors such as Ni foam, with a specific capacitance value of 1200 F g-1 at a current density of 1 A g-1 and a long life span of 92.6% that is retained for up to 15 000 cycles.

Crystal structure of 2-phenyl-ethanaminium 3-carb-oxy-prop-2-enoate.

The title mol-ecular salt, C8H12N(+)·C4H3O4 (-), crystallized with two independent cations and anions in the asymmetric unit. The ethanaminium side chains of the cations exhibit anti conformations [C-C-C-N torsion angles = 176.5 (3) and -179.4 (3)°]. In the crystal, N-H⋯O and C-H⋯O hydrogen bonds connect adjacent anions and cations, and , O-H⋯O hydrogen bonds connect adjacent anions, generating sheets parallel to (001).

2-Carb-oxy-pyridinium maleate.

In the title mol-ecular salt, C(6)H(6)NO(2) (+) (.)C(4)H(3)O(4) (-), the 2-carb-oxy-pyridinium cation is essentially planar with a maximum deviation of 0.003 (3) Å. In the crystal, adjacent cations and anions are linked by an extensive system of weak N-H⋯O, O-H⋯O and C-H⋯O inter-actions, forming a layer parallel to the ab plane.