EPR hyperfine coupling constants of dinitrobenzoic acid anion radicals were calculated by using (DFT) with the use B3LYP functional at LanL2DZ, LanL2MB, EPR-II, EPR-III, 6-31+G(d) and 6-31++ G(d,p) basis sets. It was found that LanL2DZ is best set from correlation graphs between theoretical experimental results. Thus, in this set, structures formed spectra distributions spin density all determi...

Background: Forecasting of air pollutants has become a popular topic of environmental research today. For this purpose, the artificial neural network (AAN) technique is widely used as a reliable method for forecasting air pollutants in urban areas. On the other hand, the evolutionary polynomial regression (EPR) model has recently been used as a forecasting tool in some environmental issues. In ...

The R2 dimer of mouse ribonucleotide reductase contains a dinuclear iron-oxygen cluster and tyrosyl radical/subunit. The dinuclear diferrous form reacts with dioxygen to generate the tyrosyl radical essential for the catalytic reaction that occurs at the R1 dimer. It is important to understand how the reactivity toward oxygen is related to the crystal structure of the dinuclear cluster. For the...

Peptide-based materials provide a versatile platform for sensing and ion sequestration since peptides are endowed with stimuli-responsive properties. The mechanism of molecular is often based on peptide structural changes (or switching), caused by the binding target molecule. One scope applications selection specific analyte, which may be achieved adjusting structure site. Therefore, exact know...

Recent reports indicate that oxidized cobalamin, Cbl(III), can interfere with the biological effects of nitric oxide (NO) on vascular and visceral smooth muscle and in other systems. In attempting to elucidate the mechanism of these effects of Cbl(III), we reported that a Cbl(III)NO complex could be detected by electron paramagnetic resonance (EPR) spectroscopy, but not by ultraviolet/visible s...

The symmetrical tetra-dentate Schiff base complexes were prepared by the reaction of 2-hydroxy naphthaldehyde and 1,8-diaminonaphthalene in 2:1 molar ratio. The ligand and its complexes with Cu(II), Ni(II), Mn(II) and Zn(II) ions were characterized by elemental analysis, molar conductance, infrared, electronic spectra, cyclic voltammetry, thermal, Magnetic and EPR studies. Furthermore, antibact...

A tridentate benzoxazole-containing aminophenol ligand HL(BAP) was synthesized and complexed with Cu(II). The resulting Cu(II) complexes were characterized by X-ray, IR, UV-vis-NIR spectroscopies, and magnetic susceptibility studies, demonstrating that the ligand is oxidized to the o-iminosemiquinone form [L(BIS)](-) in the isolated complexes. L(BIS)Cu(II)Cl exhibits a distorted tetrahedral geo...

Ionic liquids (ILs) on the basis of metal containing anions and/or cations are of interest for a variety of technical applications e.g., synthesis of particles, magnetic or thermochromic materials. We present the synthesis and the results of electron paramagnetic resonance (EPR) spectroscopic analyses of a series of some new potential ionic liquids based on tetrachloridocuprates(II), [CuCl(4)](...

A new one-dimensional copper(II) complex with formula [Cu(hfac)(2)(N(3)TEMPO)](n) (hfac = hexafluoroacetylacetonate and N(3)TEMPO = 4-azido-2,2,6,6-tetramethylpiperidine-1-oxyl) has been synthesized and investigated by X-ray crystallography, magnetometry and multifrequency single crystal EPR. The system crystallizes in the P1 space group with two non equivalent copper(II) ions in the unit cell,...