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11.
Riadh El Abed Jean-Pierre Genêt Angela Marinetti 《Journal of organometallic chemistry》2007,692(5):1156-1160
Palladium catalysed Heck couplings have been applied to the two-step synthesis of a stilbene derivative bearing a diphenylphosphine oxide function which represents a suitable precursor for the photochemical generation of the corresponding [7]-helicene. After reduction of the phosphine oxide, resolution of the monodentate helical phosphine has been performed by means of the ortho-metallated (R)-1-(naphthyl)ethylamine-palladium complex. A ruthenium complex of (heptahelicen-2-yl)diphenylphosphine has also been prepared and fully characterized. 相似文献
12.
Tatsuya Hattori Riadh Sahnoun Hideyuki Tsuboi Akira Endou Momoji Kubo Akira Miyamoto 《Applied Surface Science》2008,254(23):7929-7932
We developed a novel computational method to investigate the influences of the microstructure of the polymer electrolyte fuel cell cathode catalyst layer on the overpotential characteristic toward its optimization. Three-dimensional cathode catalyst layer models were constructed by applying three-dimensional porous structure simulator and developed simulator was used to study the overpotential characteristics. Our results showed that the overpotential decreased as decrease of the standard deviation of the ionomer thickness distribution due to the increase of number of active sites. 相似文献
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Riadh Dardouri Héla Habli Brahim Oujia Florent Xavier Gadéa 《Journal of computational chemistry》2013,34(24):2091-2099
For all states dissociating below the ionic limit Li? Rb+, we perform a diabatic study for 1Σ+ electronic states dissociating into Rb (5s, 5p, 4d, 6s, 6p, 5d, 7s, 4f) + Li (2s, 2p, 3s). Furthermore, we present the diabatic results for the 1–11 3σ, 1–8 1,3Π, and 1–4 1,3Δ states. The present calculations on the RbLi molecule are complementary to previous theoretical work on this system, including recently observed electronic states that had not been calculated previously. The calculations rely on ab‐initio pseudopotential, core polarization potential operators for the core‐valence correlation and full valence configuration interaction approaches, combined to an efficient diabatization procedure. For the low‐lying states, diabatic potentials and permanent dipole moments are analyzed, revealing the strong imprint of the ionic state in the 1Σ+ adiabatic states. The transition dipole moment is used to evaluate the radiative lifetimes of the vibrational levels trapped in the 2 1Σ+ excited states for the first time. In addition to the bound–bound contribution, the bound–free term has been evaluated using the Franck–Condon approximation and also exactly added to the total radiative lifetime. © 2013 Wiley Periodicals, Inc. 相似文献
15.
A new disubstituted hexahelicene derivative 3 bearing methoxy functions at positions 3 and 14 has been prepared in racemic form through a Heck reaction followed by photocyclodehydrogenation. Suitable crystals of rac‐3 were analyzed by X‐ray crystallography and showed similar geometry to the structure of hexahelicene itself. Deprotection of 3 using boron tribromide led to 3,14‐dihydroxyhexahelicene 4 in quantitative yield. The complexation of transition metal atoms seemed to be quite possible by these two bidentate hexahelicene derivatives. 相似文献
16.
Riadh Kefi Erwann Jeanneau Frederic Lefebvre Cherif Ben Nasr 《Structural chemistry》2007,18(6):923-929
Chemical preparation, crystal structure, and NMR spectroscopy of a new trans-2,5-dimethylpiperazinium monophosphate are given. This new compound crystallizes in the triclinic system, with the space group P-1 and the following parameters: a = 6.5033(3), b = 7.6942(4), c = 8.1473(5) Å, α = 114.997(3), β = 92.341(3), γ = 113.136(3), V = 329.14(3) Å3, Z = 1, and Dx = 1.565 g cm?3. The crystal structure has been determined and refined to R = 0.030 and R w(F 2) = 0.032 using 1558 independent reflections. The structure can be described as infinite [H2PO4] n n? chains with (C6H16N2)2+ organic cations anchored between adjacent polyanions to form columns of anions and cations running along the b axis. This compound has also been investigated by IR, thermal, and solid-state, 13C and 31P MAS NMR spectroscopies and Ab initio calculations. 相似文献
17.
We present a primal–dual algorithm for solving a constrained optimization problem. This method is based on a Newtonian method applied to a sequence of perturbed KKT systems. These systems follow from a reformulation of the initial problem under the form of a sequence of penalized problems, by introducing an augmented Lagrangian for handling the equality constraints and a log-barrier penalty for the inequalities. We detail the updating rules for monitoring the different parameters (Lagrange multiplier estimate, quadratic penalty and log-barrier parameter), in order to get strong global convergence properties. We show that one advantage of this approach is that it introduces a natural regularization of the linear system to solve at each iteration, for the solution of a problem with a rank deficient Jacobian of constraints. The numerical experiments show the good practical performances of the proposed method especially for degenerate problems. 相似文献
18.
Samia Oueslati Ahlem Ellili Jean Legault Andre Pichette Riadh Ksouri Mokhtar Lachaal 《Natural product research》2015,29(12):1189-1191
This study investigates the polyphenol content of Diplotaxis simplex extract and the biological activities of the main organ. The analysed extracts showed that polyphenol contents varied considerably as a function of organs. Furthermore, novel biological activities of this species were assessed. Flower extracts exhibit a potent in vitro antioxidant capacity using oxygen radical absorbance capacity and displayed a strong anti-inflammatory activity, inhibiting nitric oxide release, by 79.3% at 160 μg/mL. Our findings suggested that the Diplotaxis flower is a valuable source of antioxidants and anti-inflammatory agents. 相似文献
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Chiheb Mhiri Lamia Boubakri Riadh Ternane Lamjed Mansour Abdel Halim Harrath J. Al-Tamimi Lassaad Baklouti Naceur Hamdi 《Journal of heterocyclic chemistry》2020,57(1):291-298
Three-component reaction of arylaldehydes with malononitrile and 4-hydroxycoumarine using CH3COONH4 as a catalyst at reflux was used for the synthesis of novel substituted pyrano[3,2-c]chromene derivatives. The structure of these compounds was assigned by spectroscopic data such as (IR, 1HNMR, 13CNMR, and mass spectral data). The cation binding properties of chromene derivatives 4a-c towards Cu2+, Ni2+, and Zn2+ were studied in methanol. The results showed that Zn2+ is the most complexed in this series of cations, and 4c is best complexed with either Ni2+ and Zn2+. Antimicrobial properties of new pyrano[3,2-c]chromene derivatives are investigated, the compound 4c presents against Micrococcus luteus LB 14110 an MIC value of 0.0185 mg/mL quite better to that of ampicillin (0.0195 mg/mL) used as standard. Concerning acetylcholinesterase inhibition activity (AChEI), compound 4c presents an interesting AChEI activity with an inhibition of 52%. 相似文献
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Π-electrons in chemical structure are the unique part of the fundamental particles that modify many interesting properties among the organic semiconductor molecules. By comparing the ground state energy, electronic properties and chemical indices within RHF/6-311G, B3LYP/6-311(G), B3LYP/6-311G(d,p), MP2/6-311G* and Cam-B3LYP/aug-cc-pvdz basis set at level of the theory, we identify that the resonance and the inductive effect of the delocalisation of electrons around the acene molecules could be responsible for acenes electronic and chemical properties. The total energies, energy gaps, HOMO (highest occupied molecular orbital) and LUMO (lowest unoccupied molecular orbital) energy gaps, electron affinity and ionisation potential are close to the experimental and theoretical results. Among the chemical indices, electrophilicity (ω), electronegativity (χ) and chemical hardness (η) observed to decrease as the acenes ring increasing, whereas the softness (S) and chemical potential (μ) increase with increasing the number of carbons around the acene molecules. The study is extended to electronics and chemical properties of the acene. 相似文献