Ruthenium-Ruthenium and Ruthenium–ligand interactions in the triruthenium "[Ru3(μ-H)(μ3-κ2-Hamphox-N,N)(CO)9]" cluster are studied at DFT level of theory. The topological indices are evaluated in term of QTAIM (quantum theory of atoms in molecule). The computed topological parameters are in agreement with related transition metal complexes documented in the research papers. The QTAIM analysis of the bridged core part, i.e., Ru3H, analysis shows that there is no bond path and bond critical point (chemical bonding) between Ru(2) and Ru(3). Nevertheless, a non-negligible delocalization index for this non-bonding interaction is calculated. The interaction in the core Ru3H can be described as a (4centre–4electron) type. For Ru-N (oxazoline ring) bond, the calculated topological data propose a pure σ-bond. The computed topological parameters of oxazoline ligand reveal the presence of slightly some double bond characters within ligand ring.
A nano-sensor for nitrotyrosine (NT) molecule was found by studying the interactions of NT molecule with new B24N24 nanocages. It was calculated using density functionals in this case. The predicted adsorption mechanisms included physical and chemical adsorption with the adsorption energy of −2.76 to −4.60 and −11.28 to −15.65 kcal mol−1, respectively. The findings show that an NT molecule greatly increases the electrical conductivity of a nanocage by creating electronic noise. Moreover, NT adsorption in the most stable complexes significantly affects the Fermi level and the work function. This means the B24N24 nanocage can detect NT as a Φ–type sensor. The recovery time was determined to be 0.3 s. The sensitivity of pure BN na
... Show MoreThis study has been performed for knowing the nutritional and chemical content of one kind chamomile tea for infant and children available in the pharmacy. The results have been showed that the percentage of essential compounds which represented with moisture, protein, fat, carbohydrate, ash and calories as 7.09%,0.01%,0.01%,92,81%, 0.08% and 371,37 Kal./100g, respectively of dry weight. Also the results have been showed that the percentage of chamomile plant extract that added to the tea as 5.74%. And the result of chemical test for effective materials in alcoholic extract showed consist Tannis, Glycosides, Flavonoids, Alkialoids,and Resins.
Spray pyrolysis technique (SPT) is employed to synthesize cadmium oxide nanostructure with 3% and 5% Cobalt concentrations. Films are deposited on a glass substrate at 350 ᵒC with 150 nm thickness. The XRD analysis revealed a polycrystalline nature with cubic structure and (111) preferred orientation. Structural parameters represent lattice spacing, crystallite size, lattice parameter and dislocation density. Homogeneous surfaces and regular distribution of atoms were showed by atomic force microscope (AFM) with 1.03 nm average roughness and 1.22 nm root mean square roughness. Optical properties illustrated a high transmittance more than 85% in the range of visible spectrum and decreased with Co concentration increasing. The absorption
... Show MoreThe idea of the design of combination Between split – plot and split block means that an experiment conducted with a design
formed by combination Between split – plot and split block, and it presents a precise manner to analytic who aimed to make appropriate statistical analysis for the experiment because such design contains four random errors , it make a high precision rather than another designs. The plan and the theoretical analysis were presented with application to show its idia and the ability to use it in many fields especially in agricultural experiments field .
A new ligand [N- (1,5- dimethyl -3- oxo- 2 – phenyl - 2 ,3 – dihydro -1H- pyrazol -4ylcarbamothioyl) acetamide] (AAD) was synthesized by reaction of acetyl isothiocyanate with 4-aminoantipyrine, The ligand was characterized by micro elemental analysis C.H.N.S., FT-IR ,UV-Vis and 1H-13CNMR spectra, some transition metals complex of this ligand were prepared and characterized by FT-IR, UV-Vis spectra, conductivity measurements, magnetic susceptibility and atomic absorption. From the obtained results the molecular formula of all prepared complexes were [M(AAD)2(H2O)2]Cl2 (M+2 = Mn, Co, Ni, Cu, Zn, Cd and Hg),the proposed geometrical structure for all complexes were octahedral.
This work introduces the synthesis and the characterization of N-doped TiO2 and Co3O4 thin films prepared via DC reactive magnetron sputtering technique. N-doped TiO2 thin films was deposited on indium-tin oxide (ITO) conducting substrate at different nitrogen ratios, then the Co3O4 thin film was deposited onto the N-doped TiO2 layer to synthesize a double-layer TiO2-N/Co3O4 Photoelectrochromic device. Several techniques were used to characterize the produces which are x-ray diffraction (XRD), field emission-scanning electron microscopy (FE-SEM), Fourier-transform infrared (FTIR) spectroscopy and UV–Vis spectroscopy. The Photoelectrochromic device was characterized by UV–Vis spectroscopy and the results show that the double-layer N-dope
... Show MoreThe neutron, proton, and matter densities of the ground state of the proton-rich 23Al and 27P exotic nuclei were analyzed using the binary cluster model (BCM). Two density parameterizations were used in BCM calculations namely; Gaussian (GS) and harmonic oscillator (HO) parameterizations. According to the calculated results, it found that the BCM gives a good description of the nuclear structure for above proton-rich exotic nuclei. The elastic form factors of the unstable 23Al and 27P exotic nuclei and those of their stable isotopes 27Al and 31P are studied by the plane-wave Born approximation. The main difference between the elastic form factors of unstable nuclei and the
... Show MoreDBN Rashid, Asian Quarterly: An International Journal of Contemporary Issue, 2018
Theoretical calculation of the electronic current at N 3 contact with TiO 2 solar cell devices ARTICLES YOU MAY BE INTERESTED IN Theoretical studies of electronic transition characteristics of senstizer molecule dye N3-SnO 2 semiconductor interface AIP Conference. Available from: https://www.researchgate.net/publication/362813854_Theoretical_calculation_of_the_electronic_current_at_N_3_contact_with_TiO_2_solar_cell_devices_ARTICLES_YOU_MAY_BE_INTERESTED_IN_Theoretical_studies_of_electronic_transition_characteristics_of_senstiz [accessed May 01 2023].
A theoretical study has been proposed to investigate the effects of different laser radiations (Nd - glass, DF and C02) as a heating source on different glass samples (Optical glass, Bk - 7 and Soda - lime glass) and different waves lengths (10.6, 3.8, 1.6) ???. The heat changes as which are resulted due irradiation with laser sources have been determined by using the one dimension mathematical relation as a function of time (t) and depth (z). The results of the study show ed that the irradiation with C02 laser had a greater effect than DF laser, while the effects of Nd - glass laser were minimal with a power density of (1.8*10?? w/m2) within atime(l^sec).(Forboth Kinds) The change in the temperatures were not exceeded than (70"K) in all sa
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