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 work introduces a newly synthesized triazole derivative, 5-([(2-furanyl)methyl]-thiomethyl)-4-(naphtha-2-yl)-3-hydroxyl-4H-1,2,4-triazole (FTNT), as an effective corrosion inhibitor for carbon steel A106 G/B in 0.1 M HCl solution. The structure of the novel derivative was confirmed by FTIR, 1 H NMR, and 13 C NMR spectra. Potentiodynamic polarization measurements reveal that FTNT markedly suppresses corrosion, with inhibition efficiency reaching 81.6% at 600 ppm. Thermodynamic analysis indicates spontaneous, physisorption/chemisorption-augmented adsorption of FTNT on the steel surface, best described by the Freundlich isotherm. Atomic force microscopy (AFM) surface examination demonstrated that a protective FTNT coating precipitated on

This study develops a systematic density functional theory alongside on-site Coulomb interaction correction (DFT + U) and ab initio atomistic thermodynamics approachs for ternary (or mixed transitional metal oxides), expressed in three reservoirs. As a case study, among notable multiple metal oxides, synthesized CoCu2O3 exhibits favourable properties towards applications in solar, thermal and catalytic processes. This progressive contribution applies DFT + U and atomistic thermodynamic approaches to examine the structure and relative stability of CoCu2O3 surfaces. Twenty-five surfaces along the [001], [010], [100], [011], [101], [110] and [111] low-Miller-indices, with varying surface-termination configurations were selected in this study.

In the ongoing series of our research, we prepared a new multifunctional azo-vanillin ligand (HL) and its Cu(II) complex to investigate their potential as versatile compounds for industrial/pharmaceutical purposes. Structural integrity was determined through spectroscopic analyses (FT-IR, NMR, Mass and UV-Vis), highlighting a distorted square planar geometry for the metal complex. The ligand was examined for its dyeing potential on wool and cotton with the latter showing better substantivity to cellulosic fibers and behaving as a good direct dye having excellent washing fastness. Furthermore, leveraging its surface-active properties, the ligand was tested as a green corrosion inhibitor for C-45 steel in a saline medium (3.5% NaCl) acr

    Mauddud formation is one of the most prominent formations in Northeastern Iraq due to its significant hydrocarbon reserves, making accurate geomechanical characterization essential for safe drilling operations and informed development planning. This study constructs a calibrated post-drill one dimensional mechanical earth model (1D-MEM) for selected wells, levering Techlog software to integrate rock mechanical data, image logs, multi-arm caliper measurements, conventional well logs, drilling reports, and core analyses. The methodology provides a detailed workflow for estimating geomechanical properties from log and image analysis to model calibration. Validation of the 1-D MEM performed through cross-comparison with direct me

The importance of specifying proper aggregate grading for achieving satisfactory performance in pavement applications has long been recognized. To improve the specifications for superior performance, there is a need to understand how differences in aggregate gradations within the acceptable limits may affect unbound aggregate base behavior. The effects of gradation on strength, modulus, and deformation characteristics of high-quality crushed rock base materials are described here. Two crushed rock types commonly used in constructing heavy-duty granular base layers in the State of Victoria, Australia, with three different gradations each were used in this study. The gradations used represent the lower, medium, and upper gradation li

This study was carried out to evaluate parasitological and immunological of the effect of chitosan and chitosannanoparticles loaded with spiramycin on toxoplasmosis infected mice. After injection intra peritoneal with 103viable tachyzoites for acute infection, treatments given for seven days. Peritoneal fluid examination revealed a significant decrease in the number of Toxoplasmagondiitachyzoites in all treated infected mice compared with infected non-treated. The combined therapy gave better results than single. The best effect was observed in group of mice treated with spiramycin combined with chitosan nanoparticles. Also immunoglobulin Ig Manti body and gamma Interferon (INFγ), Tumor Necrosis Factor alpha (TNF-α) cytokines responses ag

Pseudoephedrine (PSE) or (Sudafed) is one of the sympathomimetic group of drugs (ephedrine, PSE and amphetamines) which effects cardiovascular system, respiratory system, and gastrointestinal tract. However, only little researches had supported its effect on solid abdominal organs. This study aims to investigate the effects of different doses of Sudafed in the liver and kidney of albino mice. The current study included 18 albino mice grouped into 2 groups: control (3 mice), and acute group (15 mice). The acute group was further subdivided into 5 subgroups, each subgroup of 3mice wasgiven a lonely intaperitonial injection of 0.3ml of the following conc. (500mg/kg, 250mg/kg, 125mg/kg, 62.52mg/kg, and 31.24mg/kg) for 24hrs. After the m

The induced photodegradation of methyl cellulose (MC) films in air was investigated in the absence and presence of aromatic carbonyl compounds(photosenssitizers): 1,4-naphthaquinone (NQ) and benzophenone (BPH) by accelerated weathering tester. The addition of (0.01 wt %) of low molecular weight aromatic carbonyl compounds to cellulose derivatives films(25µm in thickness) enhanced the photodegradation of the polymer films.The photodegradation rate was measured by the increase in carbonyl absorbance. Decreases in solution viscosity and reduction of molecular weight were also observed in the irradiated samples. Changes in the number-average chain scission, the degree of deterioration and in the quantum yield of chain scission values are als