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1.
We demonstrate the surprising integrability of the classical Hamiltonian associated to a spin 1/2 system under periodic external fields. The one-qubit rotations generated by the dynamical evolution is, on the one hand, close to that of the rotating wave approximation (RWA), on the other hand to two different “average” systems, according to whether a certain parameter is small or large. Of particular independent interest is the fact that both the RWA and the averaging theorem are seen to hold well beyond their expected region of validity. Finally, we determine conditions for the realization of the quantum NOT operation by means of classical stroboscopic maps. 相似文献
2.
A new microwave dielectric method for studying photoinitiated chain radical polymerization processes
Carlo Carlini Francesco Ciardelli Pier Angelo Rolla Elpidio Tombari 《Journal of Polymer Science.Polymer Physics》1987,25(6):1253-1261
Measurements of both real and imaginary parts of the dielectric constant at a fixed microwave frequency have been performed on n-butyl acrylate/poly(n-butyl acrylate) mixtures. The dielectric constant of the mixtures has been compared with that of neat n-butyl acrylate during UV photoinitiated polymerization. The values of the imaginary part of the dielectric constant thus obtained have allowed determination of the instantaneous monomer concentration and verified the kinetic equation for the photoinitiated polymerization process. The limits of validity of the method as well as its capability of providing detailed kinetic information are also discussed. 相似文献
3.
Gianluigi Luppi Rodrigo J. Corrêa Angelo C. Pinto Quirinus B. Broxterman Claudia Tomasini 《Tetrahedron》2006,62(51):12017-12024
The first total synthesis of (R)-convolutamydine A has been achieved by the organocatalytic addition of acetone to 4,6-dibromoisatin. The absolute configuration was determined by single crystal X-ray diffraction. DFT studies were used to model the transition states for the aldol reaction and equilibrium geometries of the post-aldol reaction intermediates. The DFT study revealed that the aldol bond forming reaction was considerably endothermic. 相似文献
4.
Angelo Ricotta 《Mathematical Intelligencer》2003,25(4):4-7
The Mathematical Intelligencer encourages comments about the material in this issue. Letters to the editor should be sent
to the editor-in-chief, Chandler Davis. 相似文献
5.
The proposal of hunting theH-particle taking advantage of antiproton annihilation at rest on3He is discussed. The obtained K* beam should allow one to obtain a flux ofΞ ? with momentum low enough to optimize the fusion probability (ΞN) to give anH. The experimental apparatus to detectH-events as the only missing mass of the fully reconstructed reaction¯p 3He →KKπ + H is the OBELIX Spectrometer at LEAR. A detailed Monte Carlo simulation of the overall acceptance of OBELIX for the above reaction is performed. The obtained final rate shows the feasibility of the experiment also in a not dedicated detector like OBELIX. 相似文献
6.
[reaction: see text] Methyl mandelate undergoes quantitative oxidative homocoupling on treatment with TiCl4/amine at room temperature. In the presence of ArCHO, quantitative syn-diastereoselective aldol condensation takes over the dimerization, whereas exclusive Mannich-type syn-diastereoselective reaction is observed in the presence of both ArCHO and PhNH2. The subsequent reactions of the title intermediate do not depend on how it is generated. 相似文献
7.
A more consistent, straightforward, and economical protocol for generation of stannylene species and their reaction with BnBr leading to products of O-monobenzylation of diols has been set. It has shown to be specially indicated for substrates bearing vicinal trans 1,2-diol moieties on cyclohexane backbones, which are more resistant to these transformations. Such protocol has been successfully applied to myo-inositol derivatives and acyclic diols. 相似文献
8.
We introduce a new approach to crystal-packing analysis, based on the study of mutual recognition modes of entire molecules or of molecular moieties, rather than a search for selected atom-atom contacts, and on the study of crystal energy landscapes over many computer-generated polymorphs, rather than a quest for the one most stable crystal structure. The computational tools for this task are a polymorph generator and the PIXEL density sums method for the calculation of intermolecular energies. From this perspective, the molecular recognition, crystal packing, and solid-state phase behavior of caffeine and several methylxanthines (purine-2,6-diones) have been analyzed. Many possible crystal structures for anhydrous caffeine have been generated by computer simulation, and the most stable among them is a thermodynamic, ordered equivalent of the disordered phase, revealed by powder X-ray crystallography. Molecular recognition energies between two caffeine molecules or between caffeine and water have been calculated, and the results reveal the largely predominant mode to be the stacking of parallel caffeine molecules, an intermediately favorable caffeine-water interaction, and many other equivalent energy minima for lateral interactions of much less stabilization power. This last indetermination helps to explain why caffeine does not crystallize easily into an ordered anhydrous structure. In contrast, the mono- and dimethylxanthines (theophylline, theobromine, and the 1,7-isomer, for which we present a single-crystal X-ray study and a lattice energy landscape) do crystallize in anhydrous form thanks to the formation of lateral hydrogen bonds. 相似文献
9.
Freedberg DI Venable RM Rossi A Bull TE Pastor RW 《Journal of the American Chemical Society》2004,126(33):10478-10484
The HNCO NMR pulse sequence was applied to three selectively labeled (15)N and (13)C isotopic homologues of the peptide Ac-WAAAH(AAARA)(3)A-NH(2) to probe directly for hydrogen bonds between residues 8 and 11 (characteristic of a 3(10)-helix), 8 and 12 (alpha-helix), and 8 and 13 (pi-helix). The experiments demonstrate conclusively, and in agreement with circular dichroism studies, that the center of the peptide is alpha-helical; there is no discernible 3(10)- or pi-helix at these specific positions. Molecular dynamics simulations of the preceding peptide and Ac-(AAAAK)(3)A-NH(2) in water using the potential energy parameter set CHARMM22/CMAP correctly yield an alpha-helix, in contrast to simulations with the set CHARMM22, which result in a pi-helix. 相似文献
10.
Angelo Mugnoli Domenico Spinelli Giovanni Consiglio Renato Noto 《Journal of heterocyclic chemistry》1988,25(1):177-183
The geometry obtained by a crystal structure determination of the title compounds, as compared with that of the analogous benzene derivatives, along with results of ab initio calculations, is used to interpret the different SNAr reactivities in some thiophene and benzene compounds. The smaller rotation of the nitro groups with respect to the aromatic rings observed in thiophene derivatives should be considered a relevant factor in the higher reactivity in the thiophene series. 相似文献