排序方式: 共有52条查询结果,搜索用时 15 毫秒
1.
This paper deals with discontinuous dual reciprocity boundary element method for solving an inverse source problem.The aim of this work is to determine the source term in elliptic equations for nonhomogenous anisotropic media,where some additional boundary measurements are required.An equivalent formulation to the primary inverse problem is established based on the minimization of a functional cost,where a regularization term is employed to eliminate the oscillations of the noisy data.Moreover,an efficient algorithm is presented and tested for some numerical examples. 相似文献
2.
Grirrane A Pastor A Galindo A Ienco A Mealli C Rosa P 《Chemical communications (Cambridge, England)》2003,(4):512-513
The compound [Mn(tda)(bipy)] (tda = S(CH2COO)2(2-)) features the first structurally characterized tetra-carboxylate dimanganese antiferromagnetic system with 'copper acetate' core; the binuclear units, completed by bipyridine chelates, are doubly chained by the tda anions that adopt an unprecedented mu,mu'-eta1,eta1,eta1,eta1 coordination mode. 相似文献
3.
Gas‐Phase Infrared Spectra of Three Compounds of Astrochemical Interest: Vinyl,Allenyl, and Propargyl Isocyanides 下载免费PDF全文
Dr. Abdessamad Benidar Prof. Dr. Didier Bégué Dr. Falk Richter Prof. Dr. Claude Pouchan Prof. Dr. Mohammed Lahcini Dr. Jean‐Claude Guillemin 《Chemphyschem》2015,16(4):848-854
Isocyanides, isomers of the cyanides detected in the interstellar medium, are also possible components of this medium. The infrared spectra (5000–500 cm?1) of gaseous vinyl isocyanide, allenyl isocyanide, and propargyl isocyanide have been recorded at 0.1 cm?1 resolution. When prepared on a gram scale to produce a partial pressure of 10 mbar after evaporation in the cell, these three isocyanides, which have previously been reported to be kinetically unstable, do not display any sign of decomposition when recording the spectra. Geometry optimizations and harmonic and anharmonic vibrational frequencies were calculated using the LCCSD(T) method with the cc‐pVTZ basis set. Anharmonic frequencies of fundamental, overtone, and combination transitions were calculated using a variational approach implemented in the P Anhar.v2.0 code, to assign the experimental data for each compound. These results improve our knowledge of these under‐investigated compounds and pave the way for other physicochemical studies on functionalized isocyanides. 相似文献
4.
Aadil Lahrouz Adel Settati Mohamed El Fatini Abdessamad Tridane 《Mathematical Methods in the Applied Sciences》2021,44(1):1137-1146
In this paper, we aim to analyze the classical SIS epidemic model with a generalized force of infection (including nonmonotonic cases), where the transmission rate is perturbed by white noise. Using Feller's test for explosions, we prove that the disease dies out with probability one without any restriction on the model parameters. 相似文献
5.
Gas‐Phase Infrared Spectroscopy of Substituted Cyanobutadiynes: Roles of the Bromine Atom and Methyl Group as Substituents 下载免费PDF全文
Dr. M. Merced Montero‐Campillo Prof. Dr. Otilia Mó Prof. Dr. Manuel Yáñez Dr. Abdessamad Benidar Dr. Cédric Rouxel Dr. Nicolas Kerisit Dr. Yann Trolez Dr. Jean‐Claude Guillemin 《Chemphyschem》2016,17(7):1018-1024
The IR spectra of 5‐bromo‐2,4‐pentadiynenitrile (Br?C≡C?C≡C?CN) and 2,4‐hexadiynenitrile (CH3?C≡C?C≡C?CN), a compound of interstellar interest, have been recorded within the 4000–500 cm?1 spectral region and calculated by means of high‐level ab initio and density functional calculations. Although the calculated structures of both compounds are rather similar, there are very subtle differences, mainly in the strength of the C≡C bond not directly bound to the substituent. These subtle bonding differences are reflected in small, but not negligible, differences in the electron density at the corresponding bond critical points, and, more importantly, are reflected in the IR spectra. Indeed, the IR spectrum for the bromine derivative presents two well‐differentiated strong bands around 2250 cm?1, whereas for the methyl derivative both absorptions coalesce in a single band. These bands correspond in both cases to the coupling between C≡C and C≡N stretching displacements. A third, very weak, band also associated with C≡C and C≡N coupled stretches is observed for the bromine derivative, but not for the methyl one, owing to its extremely low intensity. 相似文献
6.
7.
Abdessamad Belhadef 《代数通讯》2013,41(10):3750-3758
Dans cette note, nous établissons le lien entre le nombre de facteurs absolument irréductibles d'un polynôme et la dimension d'un espace vectoriel de formes différentielles fermées. Notre résultat généralise un théorème de Gao. In this note, we establish the relationship between the number of absolutely irreducible factors of a polynomial and the dimension of a space of closed differentials forms. Our result generalizes a theorem of Gao. 相似文献
8.
Experimental and Computational Studies of the Molybdenum‐Flanking Arene Interaction in Quadruply Bonded Dimolybdenum Complexes with Terphenyl Ligands 下载免费PDF全文
Dr. Mario Carrasco Irene Mendoza Dr. Eleuterio Álvarez Dr. Abdessamad Grirrane Dr. Celia Maya Dr. Riccardo Peloso Dr. Amor Rodríguez Andrés Falceto Prof. Dr. Santiago Álvarez Prof. Dr. Ernesto Carmona 《Chemistry (Weinheim an der Bergstrasse, Germany)》2015,21(1):410-421
To clarify the nature of the Mo?Carene interaction in terphenyl complexes with quadruple Mo?Mo bonds, ether adducts of composition [Mo2(Ar′)(I)(O2CR)2(OEt2)] have been prepared and characterized (Ar′=ArXyl2, R=Me; Ar′=ArMes2, R=Me; Ar′=ArXyl2, R=CF3) (Mes=mesityl; Xyl=2,6‐Me2C6H3, from now on xylyl) and their reactivity toward different neutral Lewis bases investigated. PMe3, P(OMe)3 and PiPr3 were chosen as P‐donors and the reactivity studies complemented with the use of the C‐donors CNXyl and CN2C2Me4 (1,3,4,5‐tetramethylimidazol‐2‐ylidene). New compounds of general formula [Mo2(Ar′)(I)(O2CR)2( L )] were obtained, except for the imidazol‐2‐ylidene ligand that yielded a salt‐like compound of composition [Mo2(ArXyl2)(O2CMe)2(CN2C2Me4)2]I. The Mo?Carene interaction in these complexes has been analyzed with the aid of X‐ray data and computational studies. This interaction compensates the coordinative and electronic unsaturation of one of the Mo atoms in the above complexes, but it seems to be weak in terms of sharing of electron density between the Mo and Carene atoms and appears to have no appreciable effect in the length of the Mo?Mo, Mo?X, and Mo? L bonds present in these molecules. 相似文献
9.
Dr. Abdessamad Grirrane Dr. Eleuterio Álvarez Prof. Dr. Hermenegildo García Prof. Dr. Avelino Corma 《Chemistry (Weinheim an der Bergstrasse, Germany)》2020,26(40):8810-8818
The cationic complex [(JohnPhos–Au)3(acetylide)][SbF6] (JohnPhos=(2-biphenyl)di-tert-butylphosphine, L1) has been characterised structurally and features an acetylide–trigold(I)–JohnPhos system; the trinuclear–acetylide unit, coordinated to the monodentate bulk phosphines, adopts an unprecedented μ,η1,η2,η1 coordination mode with an additional interaction between distal phenyl rings and gold centres. Other cationic σ,π-[(gold(I)L1)2] complexes have also been isolated. The reaction of trimethylsilylacetylene with various alcohols (iPrOH, nBuOH, n-HexOH) catalysed by cationic [AuIL1][SbF6] complexes in CH2Cl2 at 50 °C led to the formation of acetaldehyde acetals with a high degree of chemo- and regioselectivity. The reaction mechanism was studied, and several organic and inorganic intermediates have been characterised. A comparative study with the analogous cationic [CuIL1][PF6] complex revealed different behaviour; the copper metal is lost from the coordination sphere leading to the formation of cationic vinylphosphonium and copper nanoparticles. Additionally, a new catalytic approach for the formation of this high-value cationic vinylphosphonium has been established. 相似文献
10.
Rafael Fernández Dr. Abdessamad Grirrane Dr. Irene Resa Dr. Amor Rodríguez Dr. Ernesto Carmona Prof. Eleuterio Álvarez Dr. Enrique Gutiérrez‐Puebla Prof. Ángeles Monge Prof. Juan Miguel López del Amo Dr. Hans‐Heinrich Limbach Agustí Lledós Prof. Feliu Maseras Prof. Diego del Río Dr. 《Chemistry (Weinheim an der Bergstrasse, Germany)》2009,15(4):924-935
New zincocenes [ZnCp′2] ( 2 – 5 ) with substituted cyclopentadienyl ligands C5Me4H, C5Me4tBu, C5Me4SiMe2tBu and C5Me4SiMe3, respectively, have been prepared by the reaction of ZnCl2 with the appropriate Cp′‐transfer reagent. For a comparative structural study, the known [Zn(C5H4SiMe3)2] ( 1 ), has also been investigated, along with the mixed‐ring zincocenes [Zn(C5Me5)(C5Me4SiMe3)] ( 6 ) and [Zn(C5Me5)(C5H4SiMe3)] ( 7 ), the last two obtained by conproportionation of [Zn(C5Me5)2] with 5 or 1 , as appropriate. All new compounds were characterised by NMR spectroscopy, and by X‐ray methods, with the exception of 7 , which yields a side‐product ( C ) upon attempted crystallisation. Compounds 5 and 6 were also investigated by 13C CPMAS NMR spectroscopy. Zincocenes 1 and 2 have infinite chain structures with bridging Cp′ ligands, while 3 and 4 exhibit slipped‐sandwich geometries. Compounds 5 and 6 have rigid, η5/η1(σ) structures, in which the monohapto C5Me4SiMe3 ligand is bound to zinc through the silyl‐bearing carbon atom, forming a Zn? C bond of comparable strength to the Zn? Me bond in ZnMe2. Zincocene 5 has dynamic behaviour in solution, but a rigid η5/η1(σ) structure in the solid state, as revealed by 13C CPMAS NMR studies, whereas for 6 the different nature of the Cp′ ligands and of the ring substituents of the η1‐Cp′ group (Me and SiMe3) have permitted observation for the first time of the rigid η5/η1 solution structure. Iminoacyl compounds of composition [Zn(η5‐C5Me4R)(η1‐C(NXyl)C5Me4R)] resulting from the reactions of some of the above zincocenes and CNXyl (Xyl=2,6‐dimethylphenylisocyanide) have also been obtained and characterised. 相似文献