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81.
Domenici V Geppi M Veracini CA Zakharov AV 《The journal of physical chemistry. B》2005,109(39):18369-18377
In this work, the rotational-diffusion coefficients D(parallel) and D(perpendicular) for the ferroelectric smectogen (+)-(S)-4-[4'-(1-methylheptyloxy)] biphenyl 4-(10-undecenyloxy)benzoate have been studied by means of 2H NMR spectroscopy in the smectic C phase, using a new theoretical approach (Domenici,V.; Geppi, M.; Veracini, C. A. Chem. Phys. Lett. 2003, 382, 518). The analysis of spin-lattice relaxation times has been performed in terms of the diffusional constant and the activation energy of the internal and overall molecular-reorientational motions, and the results are compared to the smectic A (SmA) phase. Moreover, from the 2H NMR data in the SmA phase, the dielectric permittivity and the dielectric relaxation time functions are investigated using a theoretical approach. The longitudinal and transverse components of the real Rchigammaomega and imaginary chigammaomega (gamma = parallel, perpendicular) parts of the complex susceptibility tensor and the nematic-like rotational-viscosity coefficients, lambda2 and lambda5, are calculated. 相似文献
82.
Pineschi M Bertolini F Haak RM Crotti P Macchia F 《Chemical communications (Cambridge, England)》2005,(11):1426-1428
A conceptually new, simple and practical method for the syn-nucleophilic displacement of aryl and vinyl epoxides and aryl aziridines with (substituted) phenols, using aryl borates as activating nucleophiles under neutral conditions, is reported. 相似文献
83.
Concepción P Corma A Silvestre-Albero J Franco V Chane-Ching JY 《Journal of the American Chemical Society》2004,126(17):5523-5532
Pt on mesostructured CeO(2) nanoparticles embedded within ultrathin layers of highly structured SiO(2) binder shows highest activity reported with 80% selectivity for the chemoselective hydrogenation of crotonaldehyde. Characterization by transmission electron microscopy (TEM), CO adsorption, and X-ray photoelectron spectroscopy (XPS) show the presence of small Pt metal particles, preferentially located on CeO(2) (70%) together with the formation of Pt-CeO(2-x) sites at the interface between Pt and CeO(2) (4 nm) nanoparticles. These sites are able to polarize the carbonyl group and facilitate the selective hydrogenation of this with respect to the double bond. 相似文献
84.
The effect of certain chemicals known as singlet oxygen quenchers on the photoreaction between 8-MOP and DNA has been studied in vitro; sodium azide, l,4-diazabicyclo-(2,2,2)-octane, p-carotene and dimethylsolfoxide (used as a solvent) appeared to be capable of reducing significantly the 8-MOP ability to induce both monoadducts and cross-links in DNA. Therefore, these chemicals seem to be not useful in studying the singlet oxygen implication in the induction of biological effects of 8-MOP sensitization. 相似文献
85.
Vibrational relaxation cross sections of the H(2)O(upsilon(2) = 1) bending mode by H(2) molecules are calculated on a recent high-accuracy ab initio potential-energy surface using quasiclassical trajectory calculations. The role of molecular rotation is investigated at a collisional energy of 3500 cm(-1) and it is shown that initial rotational excitation significantly enhances the total (rotationally summed) vibrational relaxation cross sections. A strong and complex dependence on the orientation of the water angular momentum is also observed, suggesting the key role played by the asymmetry of water. Despite the intrinsic limitations of classical mechanics, these exploratory results suggest that quantum approximations based on a complete decoupling of rotation and vibration, such as the widely used vibrational close-coupling (rotational) infinite-order-sudden method, would significantly underestimate rovibrationally inelastic cross sections. We also present some rationale for the absence of dynamical chaos in the scattering process. 相似文献
86.
Franco L Mazzoni M Corvaja C Gubskaya VP Berezhnaya LSh Nuretdinov IA 《Chemical communications (Cambridge, England)》2005,(16):2128-2130
After pulsed photoexcitation of a new fullerene-linked bisnitroxide, a well resolved transient EPR spectrum is detected which is assigned to an excited quintet spin state generated by spin coupling of the nitroxides and the fullerene excited triplet. 相似文献
87.
The effect of energy exchange on the dynamics of the chemisorption of H2 on Pt (111) is studied within a LEPS potential quasi-classical trajectories treatment. The Einstein model is assumed for the solid. The rigidity of the surfaces is shown to be an acceptable approximation. 相似文献
88.
Going beyond the entanglement of microscopic objects (such as photons, spins, and ions), here we propose an efficient approach to produce and control the quantum entanglement of three macroscopic coupled superconducting qubits. By conditionally rotating, one by one, selected Josephson-charge qubits, we show that their Greenberger-Horne-Zeilinger (GHZ) entangled states can be deterministically generated. The existence of GHZ correlations between these qubits could be experimentally demonstrated by effective single-qubit operations followed by high-fidelity single-shot readouts. The possibility of using the prepared GHZ correlations to test the macroscopic conflict between the noncommutativity of quantum mechanics and the commutativity of classical physics is also discussed. 相似文献
89.
The computation of rotational energy transfer in nonreactive molecular collisions requires expanding the orientation dependence
of the interaction potential over an appropriate complete set of orthonormal functions. We show that the use of random grids
for the sampling of the angular geometries combined with the Monte Carlo theorem allows to estimate the mean accuracy on each
expansion term determined by a least squares fit. The interest of our approach is illustrated by an application to the H2O–H2 system, of great astrophysical interest. 相似文献
90.
Suely L. Galdino Maria C. A. Lima Alexandre J. S. Góes Ivan R. Pitta Cuong Luu-Duc 《光谱学快报》2013,46(7-8):1013-1021
In the present investigation, a study of the electron impact mass spectrometry data is reported for seven compounds of a series of some 3-(4-chlorobenzyl)-5-benzylidene-imidazolidine-2, 4-diones and 3-(4-fluoro or chlorobenzyl)-5-benzylidene-thiazolidine-2, 4-diones previously synthesized. 相似文献