Complexes of Cr+3, Ni+2 and Cu+2 with the ligand 2-(p- nitrobenzoyl) thiobenzimidazol) (L) were prepared and characterized by FT-IR ,UV-Visible, TG analysis ,Atomic absorption spectroscopy , Molar conductivity and magnetic moments measurements .The general formula has been suggested for all the prepared complexes [Cr(L)2Cl2]Cl.4H2O, [Ni(L)2(H2O)2]Cl2.2H2O and [Cu(L)2(H2O)2]Cl2.2C2H5OH to be an octahedral geometry. A theoretical treatment of these compounds in gas phase was done using HyperChem.8.7 program. Semi –empirical PM3 method was performed to evaluate the ∆H° ƒ, ∆ Eb and ∆ET for all compounds, also vibration frequencies, electronic spectra and electrostatic potential HOMO and LUMO energies for the ligand was estimated to de

A set of ten drug compounds containing an amino group in the structure were determined theoretically. The parameters were entered into a model to forecast the optimal values of practical (log P) medicinal molecules. The drugs were evaluated theoretically using different types of calculations which are AM1, PM3, and Hartree Fock at the basis set (HF/STO-3G). The Physico-chemical data like (entropy, total energy, Gibbs Free Energy,…etc were computed and played an important role in the predictions of the practical lipophilicity values. Besides, Eigenvalues named HOMO and LUMO were determined. Linearity was shown when correlated between the experimental data with the evaluated physical properties. The statistical analysis was used to analy

DBN Rashid, Asian Quarterly: An International Journal of Contemporary Issue, 2018

Abstract: In this work we demonstrate and investigate the optical pulse propagation in a photonic band gap fiber Bragg grating (FBG). The light propagates in opposite direction in FBG is explained and discussed by a Coupled Mode Theory (CMT). The photonic band gap (stop band gap) is created by fabricated, a Bragg grating in optical fiber. The results show the pulse spectrum falls entirely within the stop band gap, the entire pulse is reflected by the grating, while when the pulse spectrum is outside the stop band gap the pulses will transmitted through the grating. The group velocity (VG) becomes zero at the edges of the stop band and group velocity dispersion β2 is anomalous on the shorter side of stop band gap whereas β2 for uniform fi

In this paper, simulation study of the frequency shift of photonic bandgaps due to refractive index scaling using liquids filled hollow-core photonic crystal fibers is presented. Different liquids (distilled water, n-hexane, methanol, ethanol and acetone) are used to fill the cladding of 2 types of hollow core photonic crystal fibers (HC19-1060, HC7-1060). These liquids are used to change the effective index scaling and index contrast of the cladding. The effect of increasing temperature of the liquid (20-100 0C for water and 20-70 0C for other liquids ) infiltrated hollow core fiber on the bandgap width and transmission properties has been computed. The maximum photonic bandgap width at 0.0243 has appeared with filling HC7-1060 PCF with