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 S0, S1 and T1 were also assessed using additional magnetic criteria including nucleus-independent chemical shifts (NICS) and magnetic susceptibilities calculated at several levels of theory, the highest of which were CCSDT-GIAO/cc-pVTZ for S0 and CASSCF(22,16)-GIAO/aug-cc-pVQZ for S1 and T1. The results strongly suggest that: 1) the S0 electronic ground state of S2N2 is aromatic but less so than the electronic ground state of benzene; 2) S1 is profoundly antiaromatic, to an extent that removes any bonding interactions that would keep the atoms together; and 3) T1 is also antiaromatic, but its antiaromaticity is more moderate and similar to that observed in the electronic ground state of square cyclobutadiene. S2N2 is the first example of an inorganic ring for which theory predicts substantial changes in aromaticity upon vertical transition from the ground state to the first singlet excited or lowest triplet electronic states.
Coupling reaction of 2-amino benzoic acid with the 8-hydroxy quinoline gave the azo ligand (H2L): 5-(2-benzoic acid azo )-8-hydroxy quinoline.Treatment of this ligand with some metal ions (CoII, NiII and CuII ) in ethanolic medium with a (1:2) (M:L) ratio yielded a series of neutral complexes with general Formula[M(HL)2],where: M=Co(II), Ni(II) and Cu(II), HL=anion azo ligand (-1).The prepared complexes were characterized using flame atomic absorption,FT-IR and UV-Vis spectroscopic methods as well as magnetic susceptibility and conductivity measurements.
The formation of Co(II), Ni(II), Cu(II), Zn(II), and Cd(II)-complexes (C1-C5) respectively was studied with new Schiff base ligand [benzyl(2-hydroxy-1-naphthalidene) hydrazine carbodithioate derived from reaction of 2-hydroxy-1-naphthaldehyde and benzyl hydrazine carbodithioate. The suggested structures of the ligand and its complexes have been determined by using C.H.N.S analyzer, thermal analysis, FT-IR, U.V-Visible, 1HNMR, 13CNMR , conductivity measurement , magnetic susceptibility and atomic absorption. According to these studies, the ligand coordinates as a tridentate with metal ions through nitrogen atom of azomethane , oxygen atom of hydroxyl, and sulfur atom of thione
... Show MoreThe electron correlation effect for inter-shell have been analysed in terms of Fermi hole and partial Fermi hole for Li-atom in the excited states (1s2 3p) and (1s2 3d) using Hartree-Fock approximation (HF). Fermi hole Δf(r12) and partial Fermi hole Δg(r12 ,r1) were determined in position space. Each plot of the physical properties in this work is normalized to unity. The calculation was performed using Mathcad 14 program.
Based economic units to technology to add innovations that lead to contribute to customer satisfaction, under intense competition and rapid development in customer taste, the economic units tend to apply the concepts that contribute to customer satisfaction led by the introduction of artificial intelligence techniques. In the production prominent role in the contributing and responding to the rapid changes in customer tastes, and consequent impact this in achieving customer satisfaction. Search gained importance of relying on artificial intelligence techniques to achieve customer satisfaction through speed of response to changes in the tastes of customers and thus be able to increase its market share، and sales growth، and to achieve a
... Show MoreThe research’s main goal is to investigate the effects of using magnetic water in concrete mixes with regard to various mechanical properties such as compressive, flexural, and splitting tensile strength. The concrete mix investigated was designed to attain a specified cylinder compressive strength (30 MPa), with mix proportions of 1:1.8:2.68 cement to sand to crushed aggregate. The cement content was about 380 kg/m3, with a w/c ratio equal to 0.54, sand content of about 685 kg/m3, and gravel content of about 1,020 kg/m3. Magnetic water was prepared via passing ordinary water throughout a magnetic field with a magnetic intensity of 9,000 Gauss. The strength test
Research has included preparation of three of n Vthal acids Amec Bmentoj high of interaction vehicles Ortometta and bar aminophenol with phthalic anhydride was withdrawn water and ring closure of acids Alvthal AMEC prepared