Synthesis, characterization, and computational study of copper bipyridine complex [Cu (C18H24N2) (NO3)2] to explore its functional properties

In the present study, copper (II) complex of 4, 4′-di-tert-butyl-2,2′-bipyridine [Cu (C18H24N2) (NO3)2], 1 is investigated through its synthesis and characterization using elemental analysis technique, infra-red spectroscopy, and single-crystal analysis. The compound 1 crystallizes in orthorhombic space group P212121. The copper atom in the mononuclear complex is hexa coordinated through two nitrogen and four oxygen atoms from bipyridine ligand and nitrate ligands. The thermal analysis depicts the stability of the entitled compound up to 170 °C, and the decomposition takes place in different steps between 170 and 1000 °C. Furthermore, quantum chemical techniques are used to study optoelectronic, nonlinear optical, and therapeutic bioactivity. The values of isotropic and anisotropic linear polarizabilities of compound 1 are calculated as 41.65 × 10−24 and 23.02 × 10−24 esu, respectively. Likewise, the static hyperpolarizability is calculated as 47.92 × 10−36 esu using M06 functional compared with para-nitroaniline (p-NA) and found several times larger than p-NA. Furthermore, the antiviral potential of compound 1 is studied using molecular docking technique where intermolecular interactions are checked between the entitled compound and two crucial proteins of SARS-CoV-2 (COVID-19). Our investigation indicated that compound 1 interacts more vigorously to spike protein than main protease (MPro) due to its better binding energy of −9.60 kcal/mol compared with −9.10 kcal/mol of MPro. Our current study anticipated that the above-entitled coordination complexes could be potential candidates for optoelectronic properties and their biological activity.

Cd-MOF: Specific adsorption selectivity for linear alkyne (propyne, 2-butyne and phenylacetylene) molecules

The selective adsorption of APPT-Cd-MOF 1 for propyne, 2-butyne and phenylacetylene was confirmed by single-crystal analysis. In addition, the selectivie adsorption performance of Cd-MOF for C3H4/C3H6/C3H8 was investigated. The matching...

Supramolecular Cu(ii)–dipyridyl frameworks featuring weakly coordinating dodecaborate dianions for selective gas separation

Several novel weakly coordinating dodecaborate anion hybrid supramolecular Cu(ii)–dipyridyl frameworks were synthesized and characterized by single crystal analysis with one potential for selective C2H2/C2H4 and C2H2/CO2 separation.

K2SnOF4 and K2WO3F2 – different but similar

K2SnOF4 and K2WO3F2 were synthesized via a high-pressure/high-temperature route. Single-crystal analysis showed that both substances crystallize in the orthorhombic crystal system with space group Pnma and are isostructural to each other. The main motifs of the structures are octahedral [SnO2F4]4− and [WO4F2]4− entities for K2SnOF4 and K2WO3F2, respectively. Within the structures, these units are connected to quasi-isolated infinite chains. The substances were further characterized via powder X-ray diffraction, EDX and FT-IR spectroscopy. Doping of K2SnOF4 with Mn4+ yielded a red phosphor material which was analyzed by luminescence spectroscopy. The emission maximum is located at λmax = 631 nm.

Poly[1,3-Dimethyltetrahydropyrimidin-2(1H)-iminium [tri-µ2-cyanido-κ6C:N-dicuprate(I)]]

The title compound contains a guanidinium cation that was unexpectedly found during X-ray single crystal analysis of a copper(I) cyanide network expected to contain protonated N,N’-dimethyl-1,3-diaminopropane. The cation was presumably formed by reaction of the amine with cyanide ions in the aqueous sodium cyanide/copper cyanide mixtures used in the synthesis. The structure of the network solid features the guanidinium cation as a guest in an anionic two-dimensional polymeric framework with stoichiometry Cu2(CN)3−. Confirmation of the structure was provided by analytical, thermal gravimetric and infrared data.

Design, Synthesis and Characterization of Novel Isoxazole Tagged Indole Hybrid Compounds

Sixteen new isoxazole tagged indole compounds have been synthesized via copper (I) catalyzed click chemistry of the aryl hydroxamoyl chloride and an indole containing alkyne moiety. The chemical structure of the synthesized compounds has been established using various physicochemical techniques. X-ray single crystal analysis of Ethyl 1-((3-phenylisoxazol-5-yl) methyl)-1H-indole-2-carboxylate (8a) has been analyzed. All compounds were tested for their antibacterial and anticancer activities. The activities for the new compounds were weak against both bacterial strains and the cancer cell lines.