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Alberto Plaza Sonia Piacente Angela Perrone Arafa Hamed Cosimo Pizza Giuseppe Bifulco 《Tetrahedron》2004,60(52):12201-12209
Stemmosides C and D, two novel pregnane glycosides characterized by an unusual C-17 side chain were isolated from the pericarps of Solenostemma argel. In addition, stemmoside D displays an uncommon 14β proton configuration, apparently being the first pregnane isolated from plants known to have a 15 keto, cis CD ring junction. Their structures have been established by ESIMS and NMR experiments. The relative configuration of the molecules was determined using a strategy based on the simulation of 1H, 13C, and J coupling NMR parameters. DFT calculations of 1H and 13C chemical shifts, and of the 1H homonuclear spin–spin coupling constants were performed with the mPW1PW91 functional using the 6-31G(d,p) basis set on the fully optimized geometries of all the possible stereoisomers. 相似文献
23.
The natural modes of a discrete linear system are orthogonal with respect to the mass and stiffness matrices in a generalized sense. However, these modes are usually not orthogonal to each other in the ordinary sense. The purpose of this paper is to document a number of conditions under which the modes are also orthogonal in an ordinary fashion. 相似文献
24.
E.‐A. McGonigle J. J. Liggat R. A. Pethrick S. D. Jenkins J. H. Daly D. Hayward 《Journal of Polymer Science.Polymer Physics》2004,42(15):2916-2929
For as‐extruded amorphous and biaxially orientated polyester films based on poly(ethylene terephthalate), poly(ethylene naphthalate), and copolymers containing poly(ethylene terephthalate) and poly(ethylene naphthalate) moieties, permeability, diffusion, and solubility coefficients are interpreted in terms of chain mobility. The influence of polymer morphology is determined by comparison of the data for as‐extruded amorphous sheets and materials produced with different biaxial draw ratios. The crystallinities of the samples were assessed using differential scanning calorimetry and density measurements. Changes in mobility at a molecular level were investigated using dielectric spectroscopy and dynamic mechanical thermal analysis. The study, in conjunction with our earlier work, leads to the conclusion that the key to understanding differences in gas transport is the difference in local chain motions rather than in free volume. This was illustrated by the permeability results for He, Ar, N2, and O2 in the range of polyesters. However, the permeability of CO2 was found to require alternative explanations because of polymer–penetrant interactions. For biaxially oriented samples, the differences in diffusivity are not only due to differences in local chain motions, but also additional constraints resulting from the increased crystallinity and chain rigidity—which also act to hinder segmental mobility. The effectiveness of the reduction in permeability in the biaxially oriented films is consequently determined by the ability of the polymer chains to effectively align and form crystalline structures. © 2004 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 42: 2916–2929, 2004 相似文献
25.
Taek‐Joong Kim Baoan Li May‐Britt Hgg 《Journal of Polymer Science.Polymer Physics》2004,42(23):4326-4336
Fixed‐site–carrier membranes were prepared for the facilitated transport of CO2 by casting polyvinylamine (PVAm) on various supports, such as poly(ether sulfone) (PES), polyacrylonitrile (PAN), cellulose acetate (CA), and polysulfone (PSO). The cast PVAm on the support was crosslinked by various methods with glutaraldehyde, hydrochloric acid, sulfuric acid, and ammonium fluoride. Among the membranes tested, the PVAm cast on polysulfone and crosslinked by ammonium fluoride showed the highest selectivity of CO2 over CH4 (>1000). The permeance of CO2 was then measured to be 0.014 m3 (STP)/(m2 bar h) for a 20 μm thick membrane. The effect of the molecular weight of PVAm and feed pressure on the permeance was also investigated. The selectivity increased remarkably with increasing molecular weight and decreased slightly with increased pressure in the range of 1 to 4 bar. © 2004 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 42: 4326–4336, 2004 相似文献
26.
利用量子化学密度泛函理论B3LYP方法及 6 31G(d ,p)、6 311G(d ,p)、6 31+G(d ,p)和 6 311+G(d ,p)基组对五氟代吡啶、2 ,6 二氟代吡啶和 2 氟代吡啶分子的阳离子进行了计算研究 .B3LYP构型优化和频率分析计算结果表明这三种氟代吡啶阳离子的结构分别具有C2v、C2v和Cs 对称性 ,电子基态分别为2 A2 、2 A2 和2 A″ .对离子和分子的计算构型做了比较 .利用B3LYP方法和不同的基组对这三种阳离子及其分子进行了自然布居分析计算 .用B3LYP方法对这三种阳离子 (自由基 )中的超精细结构进行了计算 ,对五氟代吡啶、2 ,6 二氟代吡啶和2 氟代吡啶分子的垂直电离势和绝热电离势进行了计算 ,与实验值符合得很好 相似文献
27.
基于Gross-Pitaevskii方程,运用有效化学势概念,研究了囚禁在组合势(由磁阱和三维光 晶格组成)中玻色凝聚气体在三维光晶格中的分布规律,并由此得到玻色凝聚气体的归 一化基态波函数.在取消组合势和仅取消光晶格而保留磁阱的两种情况下,运用传播子方 法求解出玻色凝聚气体密度分布的解析表达式.取消组合势后,理论计算所得到的玻色凝聚 气体聚随时间的演化规律与Greiner等的实验结果相一致.仅取消光晶格而保留磁阱时,研 究表明玻色凝聚气体的干涉模式呈现周期性的振荡行为.此外,在磁阱为各向异性的情况下 ,
关键词:
玻色凝聚气体
磁阱
光晶格
干涉模式 相似文献
28.
A fully quantum mechanical approach to the calculation and normalization of the Franck–Condon factors for diatomic species is described. The treatment is based on the fundamental demand of completeness of the energy eigenfunctions, which results in the rigorous sum rule for the Franck–Condon overlap integrals. The importance of this general rule has been discussed and thoroughly illustrated in the case of diatomic xenon molecules. Exactly solvable reference potentials for this system have been constructed and a complete basis of the actual energy eigenstates (including both bound and scattering states) has been created. Several direct spectroscopic applications to xenon excimers are presented, and their good agreement with relevant experimental data demonstrated. In particular, a kinetic model is proposed to explain the observed oscillatory structures in the fluorescence spectra of Xe2* [Chem. Phys. Lett. 117 (1985) 301] related to their classical left turning points. The same model gives a uniform explanation to the well-known first and second emission continua of rare gases. 相似文献
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