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1.
Souilah Mohammed Hachi Mohamed Fitri Asmae Benjelloun Adil Touimi El Khattabi Souad Benzakour Mohammed Mcharfi Mohammed Zgou Hsaine 《Research on Chemical Intermediates》2021,47(2):875-893
Research on Chemical Intermediates - A series of D–π–A architectures dyes with Coumarin-based derivatives as difluorenylaminocoumarin (DF) and diphenylaminocoumarin (DP) have been... 相似文献
2.
In this work, the ab-initio coupled cluster CCSD(T) method and the B3LYP, BP91W and CAM-B3LYP functional of DFT method in conjunction with the aug-cc-pVTZ-PP basis have been applied to study the group 12 monocarbides MC, MC+ and MC?. The potential energy curves (PECs) for the three electronic states 3Σ?, 5Σ? and 1Δ of the MC and the two states 2∑- and 4∑- for the MC+ cations and MC? anions have been investigated. In addition, Bond distance Re, transition energy Te, vibrational frequency ωe, ionization energy IE, electron affinity EA, dipole moment μ, dissociation energy D0 and heat formation ΔH°f0/ΔH°f298, were determined for each species. The analysis of the dissociation energy for ZnC, CdC and HgC shows the decrease in the stability of the monocarbides from Zn to Hg. For ΔH°f0/ΔH°f298 values of MC, which are not known experimentally or theoretically, we recommend the following CCSD(T) predictions of ZnC, CdC and HgC: 181.3/178.54, 180.65/178.4 and 175.35/174.71 kcal/mol respectively. Comparing the three functionals with the CCSD(T) results, the CAM-B3LYP functional shows excellent predictive agreement for the various properties of the group 12 monocarbides. 相似文献
3.
A. Fitri A. Touimi Benjelloun M. Benzakour M. Mcharfi M. Sfaira M. Hamidi M. Bouachrine 《Research on Chemical Intermediates》2013,39(6):2679-2695
We report theoretical analysis on the geometries and electronic properties of new conjugated compounds based on thiazolothiazole synthesized by Ando et al. (Synth. Met., 156:327 [13]). The theoretical ground-state geometry and electronic structure of the studied molecules were investigated by the density functional theory (DFT) method at Becke’s three-parameter functional and Lee–Yang–Parr functional (B3LYP) level with 6-31G(d,p) basis set. The effects of the ring structure and the substituents on the geometries and electronic properties of these materials are discussed to investigate the relationship between molecular structure and optoelectronic properties. This investigation was used to drive further syntheses towards compounds more useful as active optoelectronic materials. Theoretical knowledge of the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy levels of the components is basic in studying organic solar cells, so the HOMO, LUMO, and gap energy V oc (open-circuit voltage) of the studied compounds are calculated and discussed. These properties suggest these materials as good candidates for use in organic dye-sensitized solar cells. 相似文献
4.
M. Hamedoun R. Masrour K. Bouslykhane A. Hourmatallah N. Benzakour 《Journal of magnetism and magnetic materials》2008
By using mean field theory, we have evaluated the nearest-neighbour and the next-neighbour super-exchange J1(x) and J2(x), respectively, for Zn1−xCuxCr2Se4 in the range 0?x?1. The intraplanar and the interplanar interactions are deduced. High-temperature series expansions are derived for the magnetic susceptibility and two-spin correlation functions for a Heisenberg ferromagnetic model on the B-spinel lattice. The calculations are developed in the framework of the random phase approximation. The magnetic phase diagram is deduced. A spin glass phase is predicted for intermediate range of concentration. The results are comparable with those obtained by magnetic measurements. The critical exponents associated with the magnetic susceptibility (γ) and the correlation lengths (ν) have been deduced. The values are comparable to those of the 3D Heisenberg model, and are insensitive to the dilution x. 相似文献
5.
Abstract In this study, it is demonstrated that the Coulomb interactions explains the essential of experimental thermodynamic and transport thermodynamic results. 相似文献
6.
Mohammed Benzakour Mohammed Mcharfi Alain Cartier Abdelali Daoudi 《Journal of Molecular Structure》2004,710(1-3):169-174
In view of better understanding interactions of aminoacids and peptides with metallic cations, in the isolated state and in water, the model system glycylglycine–M+ (M=Li, Na) has been studied theoretically. The computations have been performed with the help of the density functional theory (DFT) and the B3LYP functional. The extended basis set was the standard 6-31++G**. In solution we used a recent model of continuum with a multicentric multipole expansion of the charge distribution. Our study shows that low energy complexes with lithium and sodium are rather similar. In the isolated state, the most stable form corresponds to a bidentate complex in which the cation interacts with two oxygen atoms, one from the terminal COOH and one from the amidic carbonyl. In solution, the coordination of the cation in the most stable form is 3, the nitrogen of the end amino group being the third ligand.
The energy range between the lowest energy structure and the highest energy one, in both cases, is slightly reduced under the electrostatic influence of the solvent. 相似文献
7.
Etabti Hanane Fitri Asmae Benjelloun Adil Touimi Hachi Mohamed Benzakour Mohammed Mcharfi Mohammed 《Research on Chemical Intermediates》2021,47(10):4257-4280
Research on Chemical Intermediates - A series of ten organic dyes Ai (i=1–10) of type D–Di–π–A (i=2–10) combining various auxiliary donors (Di) with the same... 相似文献
8.
Zn Doping Effect on Magnetic Properties of Znx Cdl-xCr2S4 Systems by High-Temperature Series Expansions 下载免费PDF全文
M. Hamedoun R. Masrour K. Bouslykhane A. Hourmatallah N. Benzakour A. Filali 《中国物理快报》2007,24(7):2077-2080
The effect of Zn doping on the magnetic properties of CdCr2S4 systems is studied by mean field theory and high-temperature series expansion (HTSE). The nearest neighbouring and the next-neighbouring super-exchange interactions Jl(x) and J2(x) are evaluated for the spinel system Zn, Cd1-xCr2S4 in the range 0 〈 x 〈 1. The intra-planar and the inter-planar interactions are deduced. The HTSE combined with the Padd approximant method (PA) is applied to the spinel system ZnxCdl-,Cr2S4. The magnetic phase diagram, i.e. Tc versus dilution x, is obtained. The critical exponents associated with the magnetic susceptibility 7 and the correlation length u are deduced. The obtained theoretical results are in agreement with the experimental data obtained by magnetic measurements. 相似文献
9.
El Mouhi Rahma El Khattabi Souad Hachi Mohamed Fitri Asmae Benjelloun Adil Touimi Benzakour Mohammed Mcharfi Mohammed Bouachrine Mohammed 《Research on Chemical Intermediates》2019,45(3):1327-1340
Research on Chemical Intermediates - Eight novel organic compounds with donor–π–acceptor (D–π–A) structure were designed for use as donors in organic bulk... 相似文献
10.
Effect of Zn Substitution on Magnetic Properties of CuFe_2O_4: a High-Temperature Series Expansions Study 下载免费PDF全文
The magnetic properties of spinel ferrites Cu_(1-x)Zn_xFe_2O_4 are studied using high-temperature series expansions combined with the Padé approximates. The exchange interactions, inter and intra-sublattices J_(AA), J_(BB) and J_(AB) are obtained using a probability distribution law. The critical exponent associated with the magnetic susceptibility is obtained. 相似文献