Aromaticity, antiaromaticity and chemical bonding in the ground (S0), first singlet excited (S1) and lowest triplet (T1) electronic states of disulfur dinitride, S2N2, were investigated by analysing the isotropic magnetic shielding, σiso(r), in the space surrounding the molecule for each electronic state. The σiso(r) values were calculated by state-optimized CASSCF/cc-pVTZ wave functions with 22 electrons in 16 orbitals constructed from gauge-including atomic orbitals (GIAOs). The S1 and T1 electronic states were confirmed as 11Au and 13B3u, respectively, through linear response CC3/aug-cc-pVTZ calculations of the vertical excitation energies for eight singlet (S1–S8) and eight triplet (T1–T8) electronic states. The aromaticities of S

This new azo dye 7-(3-hydroxy-phenylazo)-quinoline-8-ol was subsequently used to prepare a series of complexes with the chlorides of Fe, Co, Zn, Ru, Rh and Cd. The compounds identified by 1H and 13C-NMR, FT-IR, UV-Vis, mass spectroscopy, as well as TGA, DSC, and C.H.N., conductivity, magnetic susceptibility, metal and chlorine content. The results showed that the ligand behaves in a trigonal behavior, and that the complexes gave tetrahedral, except for Fe, Ru and Rh octahedral was given, that all of them are non-electrolytes. The effectiveness of both the compounds in inhibiting free radicals was evaluated by the ability to act as an antioxidant was measured using DPPH as a free radical and gallic acid as a standard substance, the

This paper presents a new Azo dye that was prepared from the reaction of the Benzene-1,2-diamine and 1-(2,4,6-Trihydroxy-phenyl)-ethanone, Azo dye was used to prepare a new series of complexes with general formula: [Co2(H4L) Cl2(H2O)4] and [M2(H4L)Cl4(H2O)2] (M= Cr+3, Fe+3,Rh+3 and Ru+3). The prepared materials were different measurements including to infrared, ultraviolet-visible, and mass spectrometry, as well as thermo gravimetric analysis, differential calorimetry, and elemental analysis. Conductivity, magnetic susceptibility, metal content, and chlorine content of the complexes were also assessed. The complexes prepared from the dye were used to determine their ability to inhibit free radicals by measuring their antioxidant capacity us

New twin compounds having four-, five-, and seven- membered heterocyclic rings were synthesized via Schiff bases (1a,b) which were obtained by the condensation of o-tolidine with two moles of 4- N,N-dimethyl benzaldehyde or 4- chloro benzaldehyde. The reaction of these Schiff bases with two moles of phenyl isothiocyanate, phenyl isocyanate or naphthyl isocyanate as in scheme(1) led to the formation of bis -1,3- diazetidin- 2- thion and bis -1,3- diazetidin -2-one derivatives (2-4 a,b). While in scheme (2) bis imidazolidin-4-one (5a,b) ,bistetrazole (6a,b) and bis thiazolidin-4-one (7a,b) derivatives were produced by reacting the mentioned Schiff bases(1a,b)with two moles of glycine, sodium azide or thioglycolic acid, respectively. The new b

Density functional theory (DFT) with B3LYP level and 6-311G[Formula: see text] basis sets for light atoms like N and O and SDD basis sets for heavy atoms like Sn is used to examine the interaction of tin dioxide nanocrystals with nitrogen dioxide as a function of temperature from 273[Formula: see text]K to 373[Formula: see text]K through a Gaussian 09W software program. Gibbs free energy, enthalpy, and entropy of activation and reaction are calculated. The situation of transition of SnO₂ clusters toward nitrogen dioxide is investigated. According to the findings, the activation energy of SnO₂ clusters with nitrogen dioxide increases as the temperature rises (in negative value). Gauss view 0

Novel azo ligand based on tryptamine, and its metal complexes with antioxidant properties were synthesized through chemical methods and characterized through various techniques, including IR, Mass, UV-Vis spectroscopy, elemental analysis, conductivity, magnetic sensitivity, and thermogravimetric analysis. According to the IR spectra of the complexes, the azo-ligand, [5-(2-(3H- 1-indol-3-yl) ethyl) diazenyl) quinolin-8-ol] coordinates with metal ions through the nitrogen atom in the quinoline ring and the oxygen atom of the hydroxyl group. Thermal analysis techniques were employed to investigate the thermal behavior of the compounds. The results revealed that the metal complexes possess higher thermal stability compared to the free ligand. T

New metal ions complexes of tridentate ligand (1-((dicyclohexylamino) methyl)-3-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrzol-4-ylimino) indolin-2-one) have been synthesized and characterized by chemical-physical analysis. The ligand acts as a tridentate for the complexation reaction with all metal ions. The new complexes, possessing the general formula [M(L)Cl]Cl where M=[Ni(II), Cu(II), Zn(II), Pd(II), Cd(II), Pt(IV) and Hg(II) ] ,show tetrahedral geometry. All complexes ,except Pd(II) complex which has a square planar geometry and Pt(IV) which show an octahedral geometry. The geometry of the prepared compounds has been proposed in another method theoretically by using one of the calculation molecular programs (Hype