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

In this article four samples of HgBa₂Ca₂Cu_2.4Ag_0.6O_8+δ were prepared and irradiated with different doses of gamma radiation 6, 8 and 10 Mrad. The effects of gamma irradiation on structure of HgBa₂Ca₂Cu_2.4Ag_0.6O_8+δ samples were characterized using X-ray diffraction. It was concluded that there effect on structure by gamma irradiation. Scherrer, crystallization, and Williamson equations were applied based on the X-ray diffraction diagram and for all gamma doses, to calculate crystal size, strain, and degree of crystallinity. I

The existing investigation explains the consequence of irradiation of violet laser on the structure properties of MawsoniteCu₆Fe₂SnS₈ [CFTS] thin films. The film was equipped by the utilization of semi-computerized spray pyrolysis technique (SCSPT), it is the first time that this technique is used in the preparation and irradiation using a laser. when the received films were processed by continuous red laser (700 nm) with power (>1000mW) for different laser irradiation time using different number of times a laser scan (0, 6, 9, 12, 15 and 18 times) with total irradiation time (0,30,45,60,75,90 min) respectively at room temperature.. The XRD diffraction gave polycrysta

This study describes preparation a new series of tetra-dentate N2O2 dinuclear complexes Cr(III), Co(II)and Cu(II) of the Schiff base 2-[5-(2-hydroxy-phenyl)-1,3,4-thiadiazol-2-ylimino]-methyl-naphthalen-1-ol], (LH2) derived from 1-hydroxy-naphthalene-2-carbaldehyde with 2-amino-5-(2-hydroxy-phenyl)-1,3,4-thiadiazole. These ligands were characterized by FT-IR, UV-Vis, Mass spectra, elemental analysis, and 1H-NMR. All prepared complexes have been characterized by conductance measurement, magnetic susceptibility, electronic spectra, infrared spectrum, thermal Analysis (TGA), and metal analysis by atomic absorption. The stoichiometry of metal to ligand, magnetic susceptibility, and electronic spectra measurements show an octahedral geom