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排序方式: 共有149条查询结果,搜索用时 218 毫秒
1.
Marwa Chaabene Soumaya Agren Abdul‐Rahman Allouche Mohamed Lahcinie Rafik Ben Chabane Mohamed Hassen V. Baouab 《应用有机金属化学》2019,33(11)
The novel compounds (E)‐2‐(((4‐hydroxyphenyl)imino)methyl)phenol, Tetraphenyl (hydroxyl) imidazole and their corresponding Boron difluoride complexes were synthesized and characterized by spectroscopic techniques. Density functional theory calculations at B3LYP‐D3/6–311++G (d, p) level of theory were performed for the geometric parameters. The MEP surface studies were used to understand the behavior of molecules in terms of charge transfer and to determine how these molecules interact. We used the GIAO and the B3LYP‐D3 with a 6–311++ G (d, p) basis set to simulate the (1H‐NMR and 19F‐NMR) and the IR spectra, respectively. The corresponding calculated results are in good agreement with the experimental data. The stability of the molecule arising from hyperconjugation interaction and charge delocalization were analyzed using NBO analysis. FMOs revealed the occurrence of charge transfer within the molecule. The complexation using BF3.Et2O was also found to have remarkable effects on the electrochemical properties of the studied molecules, where (b) and (d) present lower chemical stability, higher reactivity and higher polarizability than (a) and (c), respectively. Moreover, the energy gap of (a) and (c) decreased after complexation using BF3.Et2O, indicating the reliability of the electrochemical evaluation of LUMO and HOMO energy levels. These values are the factors explaining the possible charge transfer interaction within the molecule. The absorption and emission spectra of the model compound were also simulated and compared to experimental observations in the DMF solvent. The results of DFT calculations supported the structural and spectroscopic data and confirmed the structure modification of frontier molecular orbitals for BF2 complexes as well as tunable potentials and energy levels. 相似文献
2.
Murad B. Khorsheed Qasim M. Zainel Oday A. Hassen Saad M. Darwish 《Entropy (Basel, Switzerland)》2020,22(12)
This paper applies the entropy-based fractal indexing scheme that enables the grid environment for fast indexing and querying. It addresses the issue of fault tolerance and load balancing-based fractal management to make computational grids more effective and reliable. A fractal dimension of a cloud of points gives an estimate of the intrinsic dimensionality of the data in that space. The main drawback of this technique is the long computing time. The main contribution of the suggested work is to investigate the effect of fractal transform by adding R-tree index structure-based entropy to existing grid computing models to obtain a balanced infrastructure with minimal fault. In this regard, the presented work is going to extend the commonly scheduling algorithms that are built based on the physical grid structure to a reduced logical network. The objective of this logical network is to reduce the searching in the grid paths according to arrival time rate and path’s bandwidth with respect to load balance and fault tolerance, respectively. Furthermore, an optimization searching technique is utilized to enhance the grid performance by investigating the optimum number of nodes extracted from the logical grid. The experimental results indicated that the proposed model has better execution time, throughput, makespan, latency, load balancing, and success rate. 相似文献
3.
Hui-Xiang Chen Hassen Suleman Esmael Mohammed Hua Sun 《Journal of Pure and Applied Algebra》2017,221(11):2752-2790
In this paper, we study the tensor product structure of the category of finite dimensional modules over Drinfeld doubles of Taft Hopf algebras. Tensor product decomposition rules for all finite dimensional indecomposable modules are explicitly given. 相似文献
4.
In this paper we study the asymptotic behavior of solutions of the following nonautonomous wave equation with nonlinear dissipation.where f is an analytic function, α is a small positive real and g(t, ·) tends to 0 sufficiently fast in L 2(Ω) as t tends to ∞.
$\left\{\begin{array}{ll} u_{tt}+\vert u_{t}\vert^{\alpha}u_{t}-\Delta u +f(u)=g(t,x),\quad{\rm in}\,\mathbb{R}_{+}\times\Omega,\\ \qquad\qquad u(t,x)=0,\quad\, {\rm on}\,\mathbb{R}_{+}\times\partial\Omega,\end{array}\right.$
We also obtain a general convergence result and the rate of decay of solutions for a class of second order ODE containing as a special case
相似文献
$\left\{\begin{array}{ll} \ddot{U}(t)+\Vert\dot{U}(t)\Vert^{\alpha}\dot{U}(t)+\nabla F(U(t))=g(t),\quad t \in \mathbb{R}_+,\\ \qquad U(0)=U_{0}\,\in \mathbb{R}^{N},\quad\dot{U}(0)=U_{1}\in \mathbb{R}^{N}. \end{array}\right.$
5.
Cheriha Hassen Gati Yousra Kostov Vladimir Petrov 《Lithuanian Mathematical Journal》2020,60(4):456-469
Lithuanian Mathematical Journal - For sequences of d + 1 signs + and ? beginning with a + and having exactly two variations of sign, we give some sufficient conditions for the (non)existence... 相似文献
6.
7.
In this article we shall determine the automorphic integrals of positive and negative integral weight associated with the full modular group and some Hecke groups. This will be done by using the Hecke Correspondence. We will also give a characterization of multiplier systems of real weight for Hecke groups. 相似文献
8.
Two synthetic protocols leading to novel γ-aminophosphonate and phosphine oxide derivatives, by reductive amination of γ-phosphonylketones, are reported. The first method involved a two-step procedure. Imine intermediates were first isolated from the p-toluenesulfonic acid-catalyzed reaction of primary amines with γ-ketophosphonates and phosphine oxides, then reduced with NaBH4 in refluxing ethanol. The second method consists of a one-pot procedure which includes the condensation of γ-ketophosphonates and phosphine oxides with primary amines, in the presence of molecular sieves, followed by reduction with NaBH4. These methods offer significant advantages over prior reports, such as efficiency, generality, and good yields. Furthermore, they are green protocols avoiding hazardous hydrides and solvents. 相似文献
9.
Hassen Dakhlaoui 《中国物理 B》2014,(9):398-402
In this paper, we theoretically study the effects of doping concentration NDand an external electric field on the intersubband transitions in InxAl(1-x)N/InyGa(1-y)N single quantum well by solving the Schr¨odinger and Poisson equations self-consistently. Obtained results including transition energies, the band structure, and the optical absorption have been discussed. The lowest three intersubband transitions(E2- E1),(E3- E1), and(E3- E2) are calculated as functions of doping concentration ND. By increasing the doping concentration ND, the depletion effect can be reduced, and the ionized electrons will compensate the internal electric field which results from the spontaneous polarization. Our results show that an optimum concentration NDexists for which the transition 0.8 eV(1.55 μm) is carried out. Finally, the dependence of the optical absorption α13(ω) on the external electric field and doping concentration is studied. The maximum of the optical absorption can be red-shifted or blue-shifted through varying the doping concentration and the external electric field. The obtained results can be used for designing optical fiber telecommunications operating at 1.55 μm. 相似文献
10.
Hassen Dakhlaoui 《中国物理 B》2014,(9):394-398
In this paper, we theoretically study the effects of doping concentration ND and an external electric field on the intersubband transitions in InxAl(l-x)N/InyGa(l-y)N single quantum well by solving the Schrodinger and Poisson equations self-consistently. Obtained results including transition energies, the band structure, and the optical absorption have been discussed. The lowest three intersubband transitions (E2 -El), (E3 -El), and (E3 -E2) are calculated as functions of doping concentration ND. By increasing the doping concentration ND, the depletion effect can be reduced, and the ionized electrons will compensate the internal electric field which results from the spontaneous polarization. Our results show that an optimum concentration ND exists for which the transition 0.8 eV (1.55 μm) is carried out. Finally, the dependence of the optical absorption α13(ω) on the external electric field and doping concentration is studied. The maximum of the optical absorption can be red-shifted or blue-shifted through varying the doping concentration and the external electric field. The obtained results can be used for designing optical fiber telecommunications operating at 1.55 μm. 相似文献