The current study deals with host-guest complex formation between cucurbit [7] urils as host and lansoprazole as guesti using PM3 (semi empirical molecules orbital calculations) also DFT calculations. In this complex, the formation of hydrogen bonding may be occurred through portal oxygen atoms(O2) of cucurbit [7] urils and amine groups (NH 2 )of the drug. The energies of HOMO and LUMO orbital’s have been computed for the host guest complex and its components. The result of the stabilization energy explained a complex formation.
It is shown that pure and 3% boron doped a-Si0.1Ge0.9:H and a-Si0.1Ge0.9:N thin films
could be prepared by flash evaporation processes. The hydrogenation and nitrogenation
are very successful in situ after depositing the films. The FT-IR analysis gave all the
known absorbing bonds of hydrogen and nitrogen with Si and Ge.
Our data showed a considerable effect of annealing temperature on the structural and
optical properties of the prepared films. The optical energy gap (Eopt.) of a-Si0.1Ge0.9
samples showed to have significant increase with annealing temperature (Ta) also the
refractive index and the real part of dielectric constant increases with Ta, however the
extinction coefficient and imaginary part of dielect
In this study, cadmium oxide (CdO) was deposited on glass bases by thermal chemical spraying technique at three concentrations (0.05, 0.1, 0.15) M and then was irradiated by CO2 laser with 10.6 μm wave length and 1W power. The results of the atomic force microscope AFM test showed that the surfaces of these CdO thin films were homogenous and that the laser irradiated effect resulted in decreasing the roughness of the surface as well as the heights of the granular peaks, indicating a greater uniformity and homogeneity of the surfaces. The optical properties were studied to determine laser effect. The results of optical tests of these thin films showed that the photoluminescence spectra and absorption s
... Show MoreResearchers often equate database accounting models in general and the Resources-Events-Agents (REA) accounting model in particular with events accounting as proposed by Sorter (1969). In fact, REA accounting, database accounting, and events accounting are very different. Because REA accounting has become a popular topic in AIS research, it is important to agree on exactly what is meant by certain ideas, both in concept and in historical origin. This article clarifies the analyzing framework of REA accounting model and highlights the differences between the terms events accounting, database accounting, semantically-modeled accounting, and REA accounting. It als
... Show MoreCadmium sulfide and Aluminum doped CdS thin films were prepared by thermal evaporation technique in vacuum on a heated glass substrates at 373K. A comparison between the optical properties of the pure and doped films was made through measuring and analyzing the transmittance curves, and the effect of the annealing temperature on these properties were estimated. All the films were found to exhibit high transmittance in the visible/ near infrared region from 500nm to 1100nm.The optical band gap energy was found to be in the range 2.68-2.60 eV and 2.65-2.44 eV for CdS and CdS:Al respectively , with changing the annealing temperature from room temperature to 423K.Optical constants such as refractive index, extinction coefficient, and complex di
... Show MoreThe physical, the thermal and the mechanical properties of Nano-composites, that consisted of Polyprime EP epoxy that reinforced by multi-walled carbon nanotubes (MWCNTs), have been studied. Various loading ratios, 0.1, 0.5, and 1 wt. %of MWCNT shave been infused into epoxy by a magnetic stirrer and then the hardener mixed with the mthat supplied with the epoxy. All sample shave been cutting using CNC machine. Tensile test, three-point bending, hardness tests, lee's disk, differential scanning calorimetry, water absorption and dielectric and electrical conductivity test were utilized on unfilled, MWCNT-filled epoxy to identify the loading effect on the properties of materials. Scanning electron microscopy (SEM) was used to determine the
... Show MoreThis research aims to investigate the effect of four types of nanomaterial on the Marshall properties and durability of warm mix asphalt (WMA). These types are; nano silica(NS), nano carbonate calcium (NCC), nano clay(NC), and nanoplatelets (NP). For each type of Nanomaterial, three contents are tried as following; NS(1%, 3%, and 5%), NCC(2%, 4%, and 6%), NC(3%, 5%, and 7%), and NP (2%, 4%, and 6%) by weight of asphalt cement. Following Marhsall mix design method, the optimum asphalt cement content is determined, thereafter the optimum dosage for each nanomaterial is obtained based on the highest Marshall stability value. The durability of the control mix (no nanomaterial) and modified mixtures have been compared based on moisture damage, r
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