The present work shows a theoretical results that have been used the functional Hybrid of three parameters Lee-Yang-Parr (B3LYP) of the quantum mechanical approach for density functional theory with (Spanish Initiative for Electronic Simulations with Thousands of Atoms) SIESTA code. All calculations were carried out employing the used method at the Gaussian 09 package of programs. It was reported the main point for research on dominance of the bandgap of elongated pi-conjugated molecules by using different chemical groups replacing hydrogen atom in the most molecules that used in this work. The side groups creates another factor that controls the value of the band gap. The dihedral angle between the two pheny

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

The synthesis of conducting polyaniline (PANI) nanocomposites containing various concentrations of functionalized single-walled carbon nanotubes (f-SWCNT) were synthesized by in situ polymerization of aniline monomer. The morphological and electrical properties of pure PANI and PANI/SWCNT nanocomposites were examined by using Fourier transform- infrared spectroscopy (FTIR), and Atomic Force Microscopy (AFM) respectively. The FTIR shows the aniline monomers were polymerized on the surface of SWCNTs, depending on the -* electron interaction between aniline monomers and SWCNTs. AFM analysis showed increasing in the roughness with increasing SWCNT content. The AC, DC electrical conductivities of pure PANI and PANI/SWCNT nanocomposite h

priorities of materials research due to their promising properties, especially in the field of thermoelectricity. The efficiency or performance of thermoelectric devices is expressed in terms of the thermoelectric figure-of-merit (ZT) – a standard indicator of a material’s thermoelectric properties for use in cooling systems. The evaluation of ZT is principally determined by the thermoelectric characteristics of the nanomaterials. In this paper, a set of investigative computations was performed to study the thermoelectric properties of monolayer TMDCs according to the semiclassical treatment of the Boltzmann transport equation. It was confirmed that the thermoelectric properties of 2D materials can be greatly improved compared with thei

Blends of Polymethyl methacrylate (PMMA)/polyvinyl alcohol (PVA) doped with 2% weight percentage of Sn were prepared with different blend ratios using casting technique. The measurements of A.C conductivity σa.c within the frequency range (25kHz – 5MHz) of undoped and Sn doped PMMA/PVA blends obeyed the relationship σ= Aw^s were the value of s within the range 0 > s > 1. The results showed that σa.c increases with the increase of frequency. The exponent s showed preceding increase with the increase of PVA content for PMMA/PVA blends doped with Sn. The dielectric constant, dielectric loss, A.C electrical conductivity are varied with the concentration of PVA in the blend and frequency of applied electrical field.

By unusual method for separating two isomers of a substituted nitro-coumarin using a soxhlet extractor and in controlling temperature to get a selective nitration reaction, several new Schiff base coumarins were synthesized from nitro coumarins as starting material, which were reduced by Fe in glacial acetic acid to produce corresponding amino coumarin derivatives. Then the latter was reacted with different aromatic aldehydes to produce the desired Schiff bases derivatives. After characterization by Fourier transform infrared (FT-IR), Proton nuclear magnetic resonance (1HNMR) and Carbon-13 nuclear magnetic resonance (C-NMR), all these compounds were evaluated as potential Antimicrobial and Antioxidant Agents.

In this study, new oxazolidinone and thiazolidinone derivatives were synthesized through a three-step process. In the first step, o-aminothiophenol was reacted with p-aminobenzoic acid in hydrochloric acid to produce an amine containing a thiazole ring, achieving a product yield of 80%. The second step involves synthesizing Schiff bases (E1-E4) by reacting 4-(benzo[d]thiazol-2-yl)aniline with various aromatic aldehydes in the presence of glacial acetic acid. This reaction yields products of 76% to 90%. In the third step, the Schiff derivatives (E1-E4) are reacted with glycolic acid and thioglycolic acid to obtain the desired products. Oxazolidinone derivatives (N1-T1) were produced with rates ranging from 66% to 74%, while thiazolidin