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1.
Awatef Hattab Zoubeida Dhaouadi Alhadji Malloum Jean Jules Fifen Souad Lahmar Nino Russo Emilia Sicilia 《Journal of computational chemistry》2019,40(18):1707-1717
The possible isomers of [Mg(NH3)n = 1 − 10]+ clusters have been investigated using both M06-2X/6-31++G(d,p) and MP2/6-31++G(d,p) levels of theory. The isomeric distribution for each n size has been studied as a function of temperatures ranging from 25 to 400 K. To the best of our knowledge, for clusters size n > 6, this is the first theoretical study available in the literature. From the calculated values in the considered clusters and using a fitting procedure, we have evaluated the binding energies (−14.0 kcal/mol), clustering energies (−10.1 kcal/mol), clustering free energies (−2.8 kcal/mol), and clustering enthalpies (−10.3 kcal/mol). On the basis of our structural and infrared (IR) spectroscopy outcomes, we find that the first solvation shell can hold up to six ammonia molecules. © 2019 Wiley Periodicals, Inc. 相似文献
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Awatef Ayadi Amani Jaafar Adeline Fix-Tailler Ghassan Ibrahim Gérald Larcher Abdelkrim El-Ghayoury 《Tetrahedron》2017,73(25):3554-3563
The synthesis of two tetrathiafulvalene-appended pyridinehydrazone pyrimidine ligands, namely (Z)-4-(2-((5-([2,2′-bi(1,3-dithiolylidene)]-4-yl)pyridin-2-yl)methylene) hydrazinyl)-6-chloropyrimidine L1 and (Z)-4-(2-((6-([2,2′-bi(1,3-dithiolylidene)]-4-yl)pyridin-2-yl)methylene) hydrazinyl)-6-chloropyrimidine L2 is described. Ligand L1 was reacted with cobalt(II) to yield a cationic metal complex [Co(L1)2] while ligand L2 was reacted with zinc(II) to afford a neutral metal complex [ZnL2Cl2]. The crystal structure analysis of [Co(L1)2] indicate that Co(II) ion is coordinated by six nitrogen atoms from two perpendicular ligands while in [ZnL2Cl2], Zn(II) is coordinated by two chlorine atoms and three nitrogen atoms. The electrochemical behavior indicate that ligands L1 and L2 and the zinc(II) complex are suitable fort the preparation of crystalline radical cation salts. Finally the determination of MIC80 values against C. albicans, C. glabrata, C. parapsilosis, C. krusei and E. dermatitidis revealed that the cobalt(II) metal complex [Co(L1)2] is active against all the studied fungi. 相似文献
3.
We show that the heat semigroup is well defined on the Banach space \({\mathcal{X}_{m,\gamma} = \{ \psi:\Omega_m \to \mathbb{R} ;\; |x|^{\gamma +2m}(\prod_{i=1}^m x_i)^{-1}\psi(x) \in L^\infty(\Omega_m)\},}\) \({0 < \gamma < N}\), where \({\Omega_m=\{(x_1,\, x_2,\, \ldots,\, x_N) \in \mathbb{R}^{N};\; x_i > 0,\, 1\leq i\leq m\},}\) \({1\leq m\leq N}\). We then investigate the large time behavior of solutions of the heat equation \({u_{t}-\Delta u=0}\) for t > 0 and \({x \in \Omega_m.}\) Using certain notions from dynamical systems, we show that the large time behavior is related to the spatial asymptotic behavior of its initial value. Since the space \({\mathcal{X}_{m, \gamma}}\) contains highly singular initial data, which can be extended to all of \({\mathbb{R}^{N}}\) by antisymmetry, we also obtain new results on the complexity in the asymptotic behavior of solutions for the heat equation on the whole space. 相似文献
4.
Synthesis,Crystal Structure,and Antibacterial Activity of 1,2,4‐Triazoles and 1,2,4‐Triazol‐3‐one 下载免费PDF全文
Bochra Ben Salah Najla Chaari Awatef Rekik Anis Ben Hsouna Mohamed Trigui Mohamed Kossentini 《Journal of heterocyclic chemistry》2015,52(6):1769-1775
A straightforward method has been developed for the synthesis of 1,2,4‐triazol‐3‐one 3 and 1,2,4‐triazoles 6a , 6b , 6c , 6d starting from N1‐substituted‐N1‐tosylhydrazonates 2 and hydrazine monohydrate. This methodology affords a number of 1,2,4‐triazol‐3‐one 3 and 1,2,4‐triazoles 6a , 6b , 6c , 6d in reasonable yields. The structures of all new compounds were elucidated using infrared, 1H and 13C NMR, high‐resolution mass spectrometry, elemental analysis, and the X‐ray crystallography (for compounds 3 and 6a ). Some of the newly synthesized compounds were screened for their antibacterial activity. 相似文献
5.
Assran AS Izarova NV Banerjee A Rabie UM Abou-El-Wafa MH Kortz U 《Dalton transactions (Cambridge, England : 2003)》2012,41(33):9914-9921
Interaction of potassium antimony(iii) tartrate hydrate K(2)(SbC(4)H(2)O(6))(2)·3H(2)O with the trilacunary Keggin derivatives [A-α-XW(9)O(34)](10-) (X = Si(IV), Ge(IV)) and [A-α-PW(9)O(34)](9-) in aqueous acidic medium (pH 4.8) resulted in three novel polyanions, [Sb(3)(A-α-XW(9)O(34))(2)](11-) (X = Si(IV) (1), Ge(IV) (2)) and [Sb(6)O(2)(A-PW(6)O(26))(A-α-PW(9)O(34))(2)](15-) (3), which were isolated as the hydrated potassium salts K(11)[Sb(3)(A-α-XW(9)O(34))(2)]·31H(2)O (X = Si(IV) (K-1), Ge(IV) (K-2)) and the mixed potassium-sodium salt K(14)Na[Sb(6)O(2)(A-PW(6)O(26))(A-α-PW(9)O(34))(2)]·61H(2)O (KNa-3) salts, respectively, and characterized by single-crystal X-ray diffraction, IR spectroscopy, as well as elemental and thermogravimetric analyses. The Sb(III)-containing polyanions 1-3 possess unique structural features, as they represent the first examples of sandwich-type POMs with trigonal-pyramidal Sb(III)O(3) linkers. The stability of 1-3 in aqueous media was investigated by multinuclear ((183)W, (31)P) NMR and UV-Vis spectroscopy. 相似文献
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7.
El Hattab N Daghbouche Y Hattab ME Piovetti L Garrigues S Guardia Mde L 《Talanta》2006,68(4):1230-1235
An analytical procedure was developed for the determination of the total amount of sterols in the red alga Asparagopsis armata, globally determined as cholesterol, which is the major sterol contained in red algae. Samples, previously saponified with KOH were preconcentrated on DSC-18 solid phase cartridges (SPE) and eluted with dichloromethane stabilized with β-amylene. Fourier transform infrared (FTIR) spectrometry was employed for selective detection at 1049 cm−1 with a baseline established between 1000 and 1079 cm−1. The results were compared to those obtained by high performance liquid chromatography (HPLC). The concentration obtained in actual samples from alga was 3.37% (w/w) by FTIR and 3.30% (w/w) by HPLC, showing a good comparability between the two methods. 相似文献
8.
Jean Jabbour‐Hattab 《Random Structures and Algorithms》2001,19(2):112-127
We establish an almost sure large deviations theorem for the depth of the external nodes of binary search trees (BSTs). To achieve this, a parametric family of martingales is introduced. This family also allows us to get asymptotic results on the number of external nodes at deepest level. © 2001 John Wiley & Sons, Inc. Random Struct. Alg., 19: 112–127, 2001 相似文献
9.
Spin coated pristine TiO2 thin films show magnetic behaviors that are similar to those of pulsed laser ablated TiO2 thin films that were reported previously. It seems that in this kind of material, ferromagnetism (FM) is indeed intrinsic, and it can be achieved by various deposition techniques. The fact that oxygen annealing degrades the magnetic moment implies that the observed magnetism is likely due to defects or/and oxygen vacancies. Moreover, thick films that were deposited under the same growth conditions have the magnetic ordering degraded enormously. It is found that as for FM in undoped TiO2 films made by the chemical solution deposition, not only do defects/oxygen vacancies play a role, but also the confinement effects seem to be important. 相似文献
10.
Amel Bendjeddou Houria Djebbar Malika Berredjem Z'Hour Hattab Zine Regainia Nour-Eddine Aouf 《Phosphorus, sulfur, and silicon and the related elements》2013,188(6):1351-1362
A general synthesis for the preparation of chiral N-N′ substituted 1,2,5-thiadiazolidine 1,1-dioxides has been developed beginning with proteogenic amino acid, sulfuryl chloride, and dibromoethane. The selected chemistry and spectral properties of these compounds are examined. Overall, routes described are applicable to the synthesis of a variety of constrained dipeptidal sulfamides representing novel peptidomimetic scaffolds. 相似文献