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.
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The one-dimensional, cylindrical coordinate, non-linear partial differential equation of transient heat conduction through a hollow cylindrical thermal insulation material of a thermal conductivity temperature dependent property proposed by an available empirical
function is solved analytically using Kirchhoff’s transformation. It is assumed that this insulating material is initially at a uniform temperature. Then, it is suddenly subjected at its inner radius with a step change in temperature. Four thermal insulation materials were selected. An identical analytical solution was achieved when comparing the results of temperature distribution with available analytical solution for the same four case studies that assume a constant the
As s widely use of exchanging private information in various communication applications, the issue to secure it became top urgent. In this research, a new approach to encrypt text message based on genetic algorithm operators has been proposed. The proposed approach follows a new algorithm of generating 8 bit chromosome to encrypt plain text after selecting randomly crossover point. The resulted child code is flipped by one bit using mutation operation. Two simulations are conducted to evaluate the performance of the proposed approach including execution time of encryption/decryption and throughput computations. Simulations results prove the robustness of the proposed approach to produce better performance for all evaluation metrics with res
... Show MoreIn this study, dynamic encryption techniques are explored as an image cipher method to generate S-boxes similar to AES S-boxes with the help of a private key belonging to the user and enable images to be encrypted or decrypted using S-boxes. This study consists of two stages: the dynamic generation of the S-box method and the encryption-decryption method. S-boxes should have a non-linear structure, and for this reason, K/DSA (Knutt Durstenfeld Shuffle Algorithm), which is one of the pseudo-random techniques, is used to generate S-boxes dynamically. The biggest advantage of this approach is the production of the inverted S-box with the S-box. Compared to the methods in the literature, the need to store the S-box is eliminated. Also, the fabr
... Show MoreThis research introduce a study with application on Principal Component Regression obtained from some of the explainatory variables to limitate Multicollinearity problem among these variables and gain staibilty in their estimations more than those which yield from Ordinary Least Squares. But the cost that we pay in the other hand losing a little power of the estimation of the predictive regression function in explaining the essential variations. A suggested numerical formula has been proposed and applied by the researchers as optimal solution, and vererifing the its efficiency by a program written by the researchers themselves for this porpuse through some creterions: Cumulative Percentage Variance, Coefficient of Determination, Variance
... Show MoreAbstract: Word sense disambiguation (WSD) is a significant field in computational linguistics as it is indispensable for many language understanding applications. Automatic processing of documents is made difficult because of the fact that many of the terms it contain ambiguous. Word Sense Disambiguation (WSD) systems try to solve these ambiguities and find the correct meaning. Genetic algorithms can be active to resolve this problem since they have been effectively applied for many optimization problems. In this paper, genetic algorithms proposed to solve the word sense disambiguation problem that can automatically select the intended meaning of a word in context without any additional resource. The proposed algorithm is evaluated on a col
... Show MoreSurvivin, a member of inhibitor of apoptosis family is increasingly used as a target for cancer therapy design because it has a key role in cell growth and inhibition of cell apoptosis. Also it can be used as a biomarker for targeting cancer because it is found in almost all cancer but not normal cells. Our strategy was to design (computationally) a molecule to be used as survivin inhibitor. This molecule was named lead10 and was used furthermore to find (virtually) existing drugs with a good survivin inhibition activity.