In this work, computer simulation has been carried out, and the molecular parameters of oxygen a superoxide ion have calculated to select most optimal basis set functions for further quantum mechanical calculations that include presence reactive species. For each particle, equilibrium bond lengths averaged polarizabilities in continuous dielectric aqueous medium are obtained with Conductor-like...

Antioxidants are made for the struggle and reconstruction of the damaged cells, because of their ability in destroying the free radicals. On account of their importance, a theoretical procedure was applied for the study of the molecular structure and radical scavenging activity of six hydroxyphenols which have been introduced as antioxidant compounds. All geometry structures were optimized by M...

antioxidants are made for the struggle and reconstruction of the damaged cells, because of their ability in destroying the free radicals. on account of their importance, a theoretical procedure was applied for the study of the molecular structure and radical scavenging activity of six hydroxyphenols which have been introduced as antioxidant compounds. all geometry structures were optimized by m...

Two novel mononuclear Fe(III) complexes derived from azo-containing salicylaldoxime ligands were synthesized and characterized by elemental analyses, spectroscopic data i.e. IR, 1H NMR, UV-Vis, electrospray ionization mass spectra, molar conductivity, magnetic susceptibility measurements. Both the experimental theoretical results strongly suggest that have a major contribution to azo enol imine...

In order to study the effects of pore structure and size porous carrier material on phase transformation behavior composite change materials (CPCMs), sizes three different expanded graphites (EGs) (50, 80, 100 mesh) were studied using N2 adsorption-desorption isotherms scanning electron microscopy. Then, thermal characterization CPCMs prepared with paraffin wax EGs tested differential calorimet...

This study describes the synthesis, photophysical characterization, and TD-DFT calculation of a series benzothiazole-based styryl fluorophores (F1-F5) harboring D-π-A structure. The compounds were obtained through simple efficient synthetic route using low-cost starting materials. investigation analysis their properties enable assessment effect four substituted benzothiazole moieties (A) two ty...

This paper is a density functional theory (DFT) calculation of intramolecular proton transfer (IPT) in 6-hydroxypicolinic acid (6HPA, 6-hydroxypyridine-2-carboxylic acid) tautomeric forms. The transition state for the enol-to-keto transition is reported in the gas phase and in four different solvents. The planar and non-planar dimer forms of 6HPA keto and enol, respectively, were also studied i...