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.
(3) (PDF) Theoretical investigation of charge transfer at N3 sensitized molecule dye contact with TiO2 and ZnO semiconductor. Available from: https://www.researchgate.net/publication/362773606_Theoretical_investigation_of_charge_transfer_at_N3_sensitized_molecule_dye_contact_with_TiO2_and_ZnO_semiconductor [accessed May 01 2023].
This study deals with the subject of violence, but from another perspective, it has not been emphasized in contemporary studies of violence in Arabic and raqi universities, which is the structural or institutional aspect of violence. Traditional studies have focused their analysis of violence on the direct side the violence, The other side of the violence is the hidden violence, which is characterized by a lack of clarity of the underlying factors and its effects are not arises, which makes it the most serious violence, which requires a deep research into the social, political, economic, cultural and psychological structure of society (individuals and institutions). This study was based on the theory of the Norwegian scientist (J
... Show MoreThe acoustic efforts of the glass were found in the meanings mixed with other linguistic, grammatical and morphological issues, as the glass was not allocated to the detective or separate chapters in the meanings. The glass-walled in the audio lesson according to the doctrine of the optical, has stated so in several places of its meaning. Glass is interested in mentioning the strong qualities that have a great impact in the chorus and replacements such as loudness, dishes, arrogance, whistling, repetition, and richness. Glass was concerned with the phenomenon of diphtheria great care, and explained its purpose of seeking lightness and ease of pronunciation, and Siboe agreed in its origins and issues, and the glass used three criteria in
... Show MoreMR Younus, Nasaq Journal, 2022
This work deals with preparation of Sulfated Zirconia catalyst (SZ) for isomerization of n-hexane model and refinery light naphtha, as well as enhanced the role of promoters to get the target with the mild condition, stability, and to prevent formation of coke precursors on strong acidic sites of the catalyst. The prepared SZ catalysts were characterization by fourier transform infrared spectroscopy (FTIR), X-ray diffraction (XRD), Brunauer –Emmett-Teller (BET) surface area analysis, Thermogravimetric Analysis (TGA), Scanning Electron Microscope (SEM) and atomic force microscopy (AFM) Analyzer. The results illustrate that the maximum conversion and selectivity for n-hexane isomerization with Ni-WSZ and operating temperature of 150 °C
... Show MorePollutants generation is strongly dependant on the firing temperature and reaction rates of the gaseous reactants in the gas turbine combustion chamber. An experimental study is conducted on a two-shaft T200D micro-gas turbine engine in order to evaluate the impact of injecting ethanol directly into the compressor inlet air on the exhaust emissions. The study is carried out in constant speed and constant load engine tests. Generally, the results showed that when ethanol was added in a concentration of 20% by volume of fuel flow; NOx emission was reduced by the half, while CO and UHC emissions were almost doubled with respect to their levels when burning conventional LPG fuel alone.
In this study lattice parameters, band structure, and optical characteristics of pure and V-doped ZnO are examined by employing (USP) and (GGA) with the assistance of First-principles calculation (FPC) derived from (DFT). The measurements are performed in the supercell geometry that were optimized. GGA+U, the geometrical structures of all models, are utilized to compute the amount of energy after optimizing all parameters in the models. The volume of the doped system grows as the content of the dopant V is increased. Pure and V-doped ZnO are investigated for band structure and energy bandgaps using the Monkhorst–Pack scheme's k-point sampling techniques in the Brillouin zone (G-A-H-K-G-M-L-H). In the presence of high V content, the ban
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