Saied M. Soliman

TL;DR: Two metal complexes prepared from corresponding ligands and AgNO(3) in water/ethanol solutions exhibited considerable activity against S. aureus and against the yeast Candida albicans, while 2-amino-3-methylpyridine is slightly active and pyridine-2-carboxaldoxime shows no antimicrobial activity.

TL;DR: The calculated polarizability and first hyperpolarizability showed that the studied compound has better NLO properties than urea and the electronic transitions are predicted using the TD-DFT calculations at B3LYP/6-311++G(d,p) level of theory.

TL;DR: In this paper, the structure of compound 3 was deduced by using spectroscopic methods, X-ray crystallography, and DFT calculations, and calculated geometric parameters were found to be in good agreement with the experimental data obtained from the Xray structure, and NBO calculations were performed to predict the natural atomic charges at different atomic sites and to study the different intramolecular charge transfer (ICT) interactions.

TL;DR: In this article, two new hydrogen-bonded charge transfer complexes between two electron acceptors (hydrogen bond donors), chloranilic acid (CA) and 2,5-dihydroxybenzoquinone (DHBQ) with an electron donor, 2-amino-4-methylbenzothiazole (AMBTZ) have been experimentally and theoretically studied in methanol.

TL;DR: Theoretical quantum chemical calculations have been performed on the studied compound using the DFT B3LYP/6-311G (d, p) method and the geometric parameters of the optimized structure are in good agreement with the experimental data obtained from the reported X-ray structure.