DFT (3-21G, 6-31G and 6-311G/ B3LYP) and Semi-empirical PM3 methods were applied for calculating the vibration frequencies and absorption intensities for normal coordinates (3N-6) of the Tri-rings layer (6,0) Zigzag single wall carbon nanotube (SWCNT) at their equilibrium geometries which was found to have D6h symmetry point group with C-C bond alternation in all tube rings.as well as mono ring layer. Assignments of the modes of vibration were done depending on the pictures of their modes applying by Gaussian 03 program. The whole relations for the vibration modes were also done including (CH stretching, CC stretching, deformation in plane of the molecule (δCH, δring and δCCC), deformation out of plane of the molecule (CH and

Two compounds,[2-amino-4-(4-nitro phenyl) 1,3-thiazole],(4) and [2-amino-4-(4-bromo phenyl) 1,3-thiazole],(5), were synthesized by refluxing thiourea (1) with each of  para-ntiro and para-bomophanacyl bromides(2) and (3) respectively, in absolute methanol. Then, by reaction of [5] with 3,5-dinitrobenzoyl chloride in dimethylformamide (DMF) yielded  (6) .On the other hand, reaction of (4) with chloroacetyl chloride in dry benzene afforded (7), which is  upon treatment with thiourea in absolute methanol, af

A pioneering idea for increasing the thermal performance of heat transfer fluids was to use ultrafine solid particles suspended in the base fluid. Nanofluids, synthesized by mixing solid nanometer sized particles at low concentrations with the base fluid, were used as a new heat transfer fluid and developed a remarkable effect on the thermophysical properties and heat transfer coefficient. For any nanofluid to be usable in heat transfer applications, the main concern is its long-term stability. The aim of this research is to investigate the effect of using four different surfactants (sodium dodecyl benzene sulfonate (SDBS), sodium dodecyl sulfate (SDS), cetyl trimethylammonium bromide (CTAB), and gum Arabic (GA)), each with three different

been taken at room temperature down to liquid nitrogen temperature (77K). Polar and nonpolar solvents have been used to study the solvent effect on the absorption and fluorescence spectra of solute molecules. Some of the spectroscopic parameters have been determined as functions of solvent polarity and temperature. The results indicate that the band width FWHM increases with increasing the solvent polarity and temperature, while the peak emission cross section decreases with increasing of solvent polarity and decreases with increasing the temperatures. Clear vibrational structure spectra of benzoanthracene molecules have been observed in Nonane and Hexane solvents at 77K.

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

      In this work, four electronic states ( ,   , and   ) of some diatomic molecules (InF and InCl) was studied by TD-DFT with energy represented by the exchange-correlation energy. The SAOP/ATZP model was applied here to determine all parameters (r_e, B_e, D_e, , , T_e , and were determined to creation reliable values for electron spectroscopy. Also, another set of this calculation has been used represented by two theoretical models: ATZP and et-QZ3P-xD model. Therefore these theoretical models for (   and   , and   ) of the molecules have been compared with many values, theoretical and experimental values,  and appear converge

Background: The aims of this study were to evaluate the effect of implant site preparation in low-density bone using osseodensification method in terms of implant stability changes during the osseous healing period and peri-implant bone density using CBCT. Material and methods: This prospective observational clinical study included 24 patients who received 46 dental implants that were installed in low-density bone using the osseodensification method. CBCT was used to measure the bone density pre- and postoperatively and implant stability was measured using Periotest® immediately after implant insertion and then after 6 weeks and 12 weeks postoperatively. The data were analyzed using paired t-test and the probability value <0.05 was conside

Polycaprolactone is one of the natural biodegradable polymers mainly used in bioplastics production for packaging, usually composed of non-toxic compounds and biodegradable. The aim was to examine the role of zinc oxide (ZnO) nanopowder on the,wettability , thermal and anti-bacterial effect nanocomposites.  Pure PCL and PCL-based bio- nanocomposites doped with various ratios of ZnO nanoparticles from 0% to 5wt% were prepared through the arrangement of throwing procedure.  The results show that wettability properties in relation to ideal PCL and that they were increasingly hydrophobic from 57º.8 to 69º.53 because add ZnO  nanocomposites,the thermal stability between 300 and 400 ° C makes them perfect for the application