Development of new Bi-based perovskites with various structures offers considerable potential for lead-free solar cells and other optoelectronic devices as they retain the high-performing properties halide high power conversion efficiency improved long-term environmental device stability. This work addresses study a chlorobismuthate(III) hybrid compound chemical formula (C10H28N4)[Bi2Cl10], pre...

The paper reports the preparation and structural characterization of a novel hybrid complex (C9H15N3)[CuCl4(H2O)] grown by slow evaporation technique in aqueous solution at room temperature characterized X-ray diffraction, spectroscopy measurement, optical absorption, photoluminescence proprieties, Hirshfeld surface analysis, thermal biological study. title organic-inorganic material, (C9H15N3)...

The synthesis of a simple, highly tunable, and effective BSI ligand, 2-(benzothiazol-2-ylimino)-2,3-dihydro-1H-imidazol-4-ol, was presented. Three new coordinating substances ligand were synthesized. Various spectroscopic analytical methods, including 1H NMR 13C NMR, infrared (IR), ultraviolet–visible (UV-vis), thermal conduction, measures magnetism, used to clarify the structures these compoun...

Decorating of Transition metals (TMs) on the "AlMg" nanoalloy has been studied basis Langmuir adsorption applying "ONIOM" model with three levels «high, medium and low» by using "LANL2DZ /6-31+G(d,p)/EPR-III", "semi-empirical" "MM2" functions. The fluctuation "NQR" estimated inhibiting role pyridine alkylpyridines containing 2-picoline (2Pic), 3-picoline (3Pic) ,4-picoline (4Pic), 2,4-lutidine ...

We have collected computed barrier heights and reaction energies (and associated model structures) for five enzymes from studies published by Himo and co-workers. Using this data, obtained at the B3LYP/6- 311+G(2d,2p)[LANL2DZ]//B3LYP/6-31G(d,p) level of theory, we then benchmark PM6, PM7, PM7-TS, and DFTB3 and discuss the influence of system size, bulk solvation, and geometry re-optimization on...

The complexation of the Pt-based anti-cancer drug oxaliplatin (OxPt) with biological ligands other than DNA is believed to be a major cellular sink for the drug reducing its therapeutic effect and acting as a potential cause of toxicity. In this paper, linear ion trap electrospray ionization mass spectrometry was employed to study the interaction of oxaliplatin with the cytoplasmic thiol contai...

The molecular structures of Se(SCH(3))(2) and Te(SCH(3))(2) were investigated using gas-phase electron diffraction (GED) and ab initio and DFT geometry optimisations. While parameters involving H atoms were refined using flexible restraints according to the SARACEN method, parameters that depended only on heavy atoms could be refined without restraints. The GED-determined geometric parameters (...

DFT calculations (B3LYP/LANL2DZ/6-31 G*) were used to investigate the ways in which 1-methyl-4-phenyl-1-azabuta-1,3-diene and 4-phenyl-1-oxabuta-1,3-diene bind to a Fe(CO)(4) moiety. As possible coordination modes, eta(2)-coordination across the C=C or C=N/C=O bond, sigma-coordination to the lone pair of the heteroatom, or eta(3)-coordination through the C=C-C or the N=C-C/O=C-C moiety were con...