Unraveling the structure-property relationships in fluorescent phenylhydrazones: the role of substituents and molecular interactions.

This study investigates the structure-property relationships of a series of phenylhydrazones bearing various electron-donating and electron-withdrawing substituents, such as methoxy, dimethylamino, morpholinyl, hydroxyl, chloro, bromo, and nitro groups. The compounds were synthesized, and their structures were characterized using single-crystal X-ray diffraction, powder X-ray diffraction, FTIR spectroscopy, NMR spectroscopy, and DSC. Three-dimensional excitation-emission matrix (3D-EEM) fluorescence spectroscopy and UV-Vis spectroscopy were employed to elucidate the complex interplay between the molecular skeleton, substituents, and the resulting photophysical properties.

Physicochemical properties and mechanism of action of a new copper(ii) pyrazine-based complex with high anticancer activity and selectivity towards cancer cells.

Two compounds, benzyl-2-(amino(pyrazin-2-yl)methylene)-1-methylhydrazine-1-carbodithioate (L) and its copper(ii) complex Cu(L) were synthesized and studied in terms of their physicochemical properties, including single crystal, spectroscopic and magnetic properties; simulations, including DFT calculations and pharmacokinetic profile analysis; and biological activity. The Cu(L) compound was found to exhibit good anticancer activity against A375, PANC-1, MKN-74, T-47D, HeLa, and NCI-H1563 cells, with the IC value against the HeLa cell line reaching 17.50 μM, significantly surpassing the activity of the organic ligand.

Pressure stabilization effect on the donor-acceptor polyiodide chains in tetraethylammonium bis(diiodine) triiodide - insights from Raman spectroscopy.

Polyiodides present high bonding flexibility already at ambient conditions, and undergo significant pressure-induced structural deformations. Resonant Raman spectroscopy has been widely used to study I-I bonds in various polyiodides, but it carries a risk of photodecomposition due to the high visible-light absorption of iodine. In this study, tetraethylammonium (bis)diiodine triiodide (TEAI) has been investigated by resonant Raman spectroscopy up to 12.

The Formation of Cr-Al Spinel under a Reductive Atmosphere.

In the present work, for the first time, the possibility of formation of CrAlO was shown from the equimolar mixture of co-precipitated AlO and CrO oxides under a reductive environment. The crystallographic properties of the formed compound were calculated using the DICVOL procedure. It was determined that it has a cubic crystal structure with space group Fd-3m and a unit cell parameter equal to 8.

Copper(II) 2,2-Bis(Hydroxymethyl)Propionate Coordination Compounds with Hexamethylenetetramine: From Mononuclear Complex to One-Dimensional Coordination Polymer.

Three new copper coordination compounds derived from 2,2-bis(hydroxymethyl)propionic acid (dmpa) and hexamethylenetetramine (hmta) were obtained and their crystal structures were determined. The stoichiometry of the reagents applied in the syntheses reflects the metal to ligand molar ratio in the formed solid products. Due to the multiple coordination modes of the used ligands, wide structural diversity was achieved among synthesized compounds, i.

Physicochemical Insight into Coordination Systems Obtained from Copper(II) Bromoacetate and 1,10-Phenanthroline.

Two different coordination compounds of copper were synthesized from the same building blocks (1,10-phenanthroline, bromoacetate anions, and copper cations). The synthesis parameters were carefully designed and evaluated to allow the change of the resulting compounds molecular structure, i.e.

1,3,4-Thiadiazole-Containing Azo Dyes: Synthesis, Spectroscopic Properties and Molecular Structure.

Three series of azo dyes derived from 2-amino-5-aryl-1,3,4-thiadiazoles and aniline, -dimethylaniline and phenol were synthesized in high yields by a conventional diazotization-coupling sequence. The chemical structures of the prepared compounds were confirmed by H-NMR, C-NMR, IR, UV-Vis spectroscopy, mass spectrometry and elemental analysis. In addition, the X-ray single crystal structure of a representative azo dye was presented.

Structural Insights into Influence of Isomerism on Properties of Open Shell Cobalt Coordination System.

The two coordination compounds of cobalt were designed and synthesized. The substrates were carefully selected to allow gentle tuning of the molecular structure of the designed compounds. The crystal, molecular and supramolecular structure of studied compounds has been determined and discussed.

Discovering the stacking landscape of a pyridine-pyridine system.

Extremely extensive calculations of potential energy surfaces for the parallel-displaced configuration of pyridine dimer systems have been carried out using a dispersion-corrected density functional. Instead of focusing on stationary geometries these calculations provide much deeper insight into the "landscape" of the interaction energies of the particular systems-one can learn how the pyridine dimer stability changes along with various geometrical parameters. Other calculations such as natural bond orbital and energy decomposition have also been applied.