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排序方式: 共有88条查询结果,搜索用时 216 毫秒
1.
Summary In this paper we study the Dirichlet problem, for second order, linear elliptic partial differential equations with discontinuous coefficients in unbounded domains. We obtain some results about existence and uniqueness of the solution in W2().
Lavoro eseguito nell'ambito del G.N.A.F.A. del C.N.R. 相似文献
Lavoro eseguito nell'ambito del G.N.A.F.A. del C.N.R. 相似文献
2.
We present a combined Molecular Dynamics/Quantum Chemical study of the solvent-mediated electronic coupling between an electron donor and acceptor in a C-clamp molecule. We characterize the coupling fluctuations due to the solvent motion for different solvents (acetonitrile, benzene, 1,3-diisopropyl-benzene) for the charge separation and the charge recombination processes. The time scale for solvent-induced coupling fluctuation is approximately 0.1 ps. The effect of these fluctuations on the observed rate is discussed using a recently developed theoretical model. We show that, while the microscopic charge transfer process is very complicated and its computational modeling very subtle, the macroscopic phenomenology can be captured by the standard models. Analyzing the contribution to the coupling given by different solvent orbitals, we find that many solvent orbitals mediate the electron transfer and that paths through different solvent orbitals can interfere constructively or destructively. A relatively small subset of substrate-solvent configurations dominate contributions to solvent-mediated coupling. This subset of configurations is related to the electronic structure of the C-clamp molecule. 相似文献
3.
Guldi DM Hirsch A Scheloske M Dietel E Troisi A Zerbetto F Prato M 《Chemistry (Weinheim an der Bergstrasse, Germany)》2003,9(20):4968-4979
Control over the interchromophore separation, their angular relationship, and the spatial overlap of their electronic clouds in several ZnP-C(60) dyads (ZnP=zinc porphyrin) is used to modulate the rates of intramolecular electron transfer. For the first time, a detailed analysis of the charge transfer absorption and emission spectra, time-dependent spectroscopic measurements, and molecular dynamics simulations prove quantitatively that the same two moieties can produce widely different electron-transfer regimes. This investigation also shows that the combination of ZnP and C(60) consistently produces charge recombination in the inverted Marcus region, with reorganization energies that are remarkably low, regardless of the solvent polarity. The time constants of electron transfer range from the mus to the ps regime, the electronic couplings from a few tens to several hundreds of cm(-1), and the reorganization energies remain below 0.54 eV and can be as low as 0.16 eV. 相似文献
4.
[2+2] Carbonylative cycloaddition of chiral imines to various allyl halides, under CO pressure, in the presence of Et3N, a catalytic amount of Pd(OAc)2 and PPh3 as ligand, are carried out. Separable diastereomeric mixtures of chiral alkenyl-β-lactams are isolated with good yields and high trans diastereoselections. Absolute configurations are assigned by X-ray measurements and 1H NMR spectroscopy. 相似文献
5.
[graphs: see text] QM GIAO calculations of 13C and 1H chemical shift values of the ArCH2Ar group have been performed, using the hybrid DFT functional MPW1PW91 and the 6-31G(d,p) basis set, on some representative calixarenes and on a series of simplified calixarene models allowing derivation of chemical shift surfaces versus phi and chi dihedral angles. A good reproduction of experimental data was obtained. The applicability of chemical shift surfaces in the study of calixarene conformational features is illustrated. 相似文献
6.
Fabio BonaLuisella De Vitis Saverio FlorioLudovico Ronzini Luigino Troisi 《Tetrahedron》2003,59(9):1381-1387
2-Chloroalkylthiazolyllithiums, prepared by deprotonating the 2-chloroalkylthiazoles with n-BuLi at −78°C in THF, add to ketones or imines affording in ‘one-pot’ oxiranes and aziridines in a Z stereoselective manner. 相似文献
7.
Ruggero Curci Sergio Giannattasio Oronzo Sciacovelli Luigino Troisi 《Tetrahedron》1984,40(14):2763-2771
The oxidation of organic sulphides (n-Bu2S, PhSCH3, Tolyl-SCH3, p-Cl-C6H4SCH3, and Ph2S by (HMPT)CrO(O2)21′ in CHCl3 has been studied. The reaction produces the corresponding sulphoxides in nearly quantitative yields according to a 2:1 stoichiometry of sulphide to metaldiperoxide. A second-order-overall (order one in each of the reagents) kinetic law is obeyed. In parallel, the oxidation of organic sulphides by (HMPT)MoO(O2)21' has been studied. Kinetic data, the observed rate laws, and the effect of inhibitors (HMPT, DABCO) have pointed out that-although 1' is significantly more reactive than 1′—considerable similarity exists between the two metaldiperoxides, in that both appear to act as electrophilic oxidizers. Also, through 1H, 31P and 13C NMR investigations have permitted to assess the relevance of equilibria (HMPT)MO(O22 MO(O2)2 + HMPT [with M = Mo(VI) or Cr(VI)]in solution, whereas no NMR evidence could be found for significant substrate coordination under the given conditions. 相似文献
8.
Marina M. Carrozzo Umberto M. Battisti Giuseppe Cannazza Cinzia Citti Carlo Parenti Luigino Troisi 《Tetrahedron letters》2012,53(24):3023-3026
Chloroacylaminobenzensulfonamides regioselectively thermally cyclize under solvent free conditions to 1,2,4-benzothiadiazines with five- and six-membered rings fused on face b. 相似文献
9.
Summary In this paper we study, in the framework of Sobolev weight spaces, differential operators of elliptic type, with singular
coefficients, perturbed by a potential. Conditions for compactness of embedding W
s,σ
r,p
(Ω)↪W
s,0
0,p
(Ω)=L
s
p
(Ω) for density ofD(Ω) on W
s,σ
r,p
(Ω) and discretness conditions for the spectrum of Aσ in the Banach spaces L
s
p
(Ω), have been established.
Entrata in Redazione il 20 dicembre 1977.
Lavoro eseguito, nell'ambito del Gruppo Nazionale per l'Analisi Funzionale e le sue Applicazioni del C.N.R. 相似文献
Entrata in Redazione il 20 dicembre 1977.
Lavoro eseguito, nell'ambito del Gruppo Nazionale per l'Analisi Funzionale e le sue Applicazioni del C.N.R. 相似文献
10.
The present paper is focused on the ability of aluminium phosphate (ALPC), magnesium ammonium phosphate (MGPC), magnesium hydrogen phosphate (MGHPC), and calcium hydrogenphosphate (CAHPC), adsorbed onto charcoal, to immobilise actinides by adsorption from natural waters. The objective of this process is to evaluate the environmental pollution due to the actinides. Europium, thorium, protactinium, neptunyl, and uranyl ions were chosen to simulate actinides in the +3, +4, +5 and +6 oxidation state. The adsorbers were tested using natural waters samples. The adsorption trends and capacities were analysed. ALPC and MGPC exhibited a similar behaviour and adsorbed demonstrating that the +5, +4 and +3 actinide ions can be easily immobilised from natural waters and may be successfully used at pH 7-8. MGHPC may be used at a higher pH, whereas CAHPC is effective in the whole pH range. In all cases, thorium, protactinium and europium were strongly 相似文献