Numerous integral and local electron density’s topological parameters of significant metal-metal and metal-ligand bonding interactions in a trinuclear tetrahydrido cluster [(Cp* Ir) (Cp Ru)2 (μ3-H) (μ-H)3]1 (Cp = η5 -C5Me5), (Cp* = η5 -C5Me4Et) were calculated and interpreted by using the quantum theory of atoms in molecules (QTAIM). The properties of bond critical points such as the delocalization indices δ (A, B), the electron density ρ(r), the local kinetic energy density G(r), the Laplacian of the electron density ∇2ρ(r), the local energy density H(r), the local potential energy density V(r) and ellipticity ε(r) are compared with data from earlier organometallic system studies. A comparison of the topological processes of different atom-atom interactions has become possible thanks to these results. In the core of the heterometallic tetrahydrido cluster, the Ru2IrH4 part, the calculations showed that there are no bond critical points (BCPs) or identical bond paths (BPs) between Ru-Ru and Ru-Ir. The distribution of electron densities is determined by the position of bridging hydride atoms coordinated to Ru-Ru and Ru-Ir, which significantly affects the bonds between these transition metal atoms. On the other hand, the results confirm that the cluster under study contains a 7c–11e bonding interaction delocalized over M3H4, as shown by the non-negligible delocalization index calculations. The small values for ρ(b) above zero, together with the small values, again above zero, for Laplacian ∇2ρ(b) and the small positive values for total energy density H(b), are shown by the Ru-H and Ir-H bonds in this cluster is typical for open-shell interactions. Also, the topological data for the bond interactions between Ir and Ru metal atoms with the C atoms of the cyclopentadienyl Cp ring ligands are similar. They show properties very identical to open-shell interactions in the QTAIM classification.
ABSTRACT: Oxadiazole ring is a heterocyclic molecule with an oxygen and two nitrogen atoms spread throughout its five-membered structure. There are four different isomers that have been discovered, Because of their wide applications in a range of sectors, including medications . Some of these biological activity are; anticonvulsant capacity, anticancer as well, antibacterial, antiviral, antifungal, antimalarial, antitubercular, anti-asthmatic, antidepressant, antidiabetic, antioxidant, antiparkinsonian, analgesic and anti-inflammatory, are just some of the therapeutic uses that have drawn attention to drug candidates containing an oxadiazole moiety. This review, we will examine the various methods of oxadiazole synthesis. The mo
... Show MorePraise to Allah, Lord of the Worlds. Thank you very much. Blessed. As his face should be majestic and great. His authority, and may peace and blessings be upon our master Muhammad, a perpetual blessing until the Day of Judgment
And upon the God of purity, His righteous companions, and those who follow them in righteousness until the Day of Judgment. But after:-
Anyone who looks into the history of nations, peoples, and the conditions of human beings will see that naturalization as a person’s affiliation to a particular state is something that happened only in recent centuries. In ancient times, a person’s loyalty was to the tribe to which the person belonged, and he was integrated into it and attributed to it, and in
... Show MoreMany cities suffer from the large spread of slums, especially the cities of the Middle East. The purpose of the paper is to study the reality of informal housing in Al-Barrakia and the most important problems that it suffers from. The paper also seeks to study the presence or absence of a correlation between urban safety indicators and urban containment indicators as one of the methods of developing and planning cities. This can be achieved through sustainable urban management. The slums are a source of many urban problems that threaten the security and safety of the residents and represent a focus for the concentration of crimes and drugs. The paper seeks to answer the following question: How can urban safety be improved through urban cont
... Show MoreThe research aims to improve operational performance through the application of the Holonic Manufacturing System (HMS) in the rubber products factory in Najaf. The problem was diagnosed with the weakness of the manufacturing system in the factory to meet customers' demands on time within the available resources of machines and workers, which led to time delays of Processing and delivery, increased costs, and reduced flexibility in the factory, A case study methodology used to identify the reality of the manufacturing system and the actual operational performance in the factory. The simulation was used to represent the proposed (HMS) by using (Excel 2010) based on the actual data and calculate the operational performance measures
... Show MoreOpenStreetMap (OSM), recognised for its current and readily accessible spatial database, frequently serves regions lacking precise data at the necessary granularity. Global collaboration among OSM contributors presents challenges to data quality and uniformity, exacerbated by the sheer volume of input and indistinct data annotation protocols. This study presents a methodological improvement in the spatial accuracy of OSM datasets centred over Baghdad, Iraq, utilising data derived from OSM services and satellite imagery. An analytical focus was placed on two geometric correction methods: a two-dimensional polynomial affine transformation and a two-dimensional polynomial conformal transformation. The former involves twelve coefficients for ad
... Show MoreNeurolinguistics is a new science, which studies the close relationship between language and neuroscience, and this new interdisciplinary field confirms the functional integration between language and the nervous system, that is, the movement of linguistic information in the brain in receiving, acquiring and producing to achieve linguistic communication; Because language is in fact a mental process that takes place only through the nervous system, and this research shows the benefit of each of these two fields to the other, and this science includes important topics, including: language acquisition, the linguistic abilities of the two hemispheres of the brain, the linguistic responsibility of the brain centers, and the time limit for langua
... Show MoreThe pandemic SARS-CoV-2 is highly transmittable with its proliferation among nations. This study aims to design and exploring the efficacy of novel nirmatrelvir derivatives as SARS entry inhibitors by adapting a molecular modeling approach combined with theoretical design. The study focuses on the preparation of these derivatives and understanding their effectiveness, with a special focus on their binding affinity to the S protein, which is pivotal for the virus’s access to the host cell. Considering molecular docking aspects in the scope of a study on nirmatrelvir derivatives and S protein, dynamics simulations with 25 nanoseconds of their binding are explored. The study shows that these derivatives might work as effective antivi
... Show MoreThree-dimensional (3D) reconstruction from images is a most beneficial method of object regeneration by using a photo-realistic way that can be used in many fields. For industrial fields, it can be used to visualize the cracks within alloys or walls. In medical fields, it has been used as 3D scanner to reconstruct some human organs such as internal nose for plastic surgery or to reconstruct ear canal for fabricating a hearing aid device, and others. These applications need high accuracy details and measurement that represent the main issue which should be taken in consideration, also the other issues are cost, movability, and ease of use which should be taken into consideration. This work has presented an approach for design and construc
... Show MoreComplexes of some metal ions ( Mn(I? ) , Co(??) , Ni(??) ,Cu (??) , Zn(I?) , Cd (??) , and Hg(??) ) with 8-hydroxyquinoline (Oxine) and 2- Picoline (2-pic ) have been synthesized and characterized on the basis of their FT-IR. and Uv-visible spectroscopy ,atomic absorption molar conductivity measurements and magnetic susceptibility ,from the results obtained the following general formula has been given for prepared complexes [M (oxine)2 (2-pic)2]where M = M(??) = Mn , Co , Ni , Cu , Zn , Cd , Hg(oxine)- = ionic ligand 8-hydroxyquinolin (oxinato)(2- pic) = 2- picoline