Finite-element analysis of planar dielectric waveguide discontinuities

The finite element method is combined with the mode-matching method and the multi-mode network method to analyze the scattering and radiation characteristics of a class of planar dielectric waveguide discontinuities. Unlike the conventional method to treat the radiation as a source-field problem, in the present approach, the dispersion characteristics of dielectric guided-wave structures are calculated first, and then the radiation problem is transferred to the propagation problem of a series of surface-waves and space waves from the viewpoint of scattering, thus the analysis is tremendously simplified.     

Aculeoside I, a novel 18,19-seco-ursane saponin isolated from Ilex aculeolata

A novel 18,19-seco-ursane saponin, aculeoside I (1), in addition to four known saponins were isolated from the leaves of Ilex aculeolata Nakai and identified by using spectroscopic and chemical methods. The structure of the new saponin was established as 3,19-dihydroxyl-16,21-epoxy-18,19-seco-13(18)-urs-ene-28-oic-acid-19-O-alpha-L-rhamnopyranosyl-(1 --> 2)-alpha-L-arabinopyranoside.     

Influence of the water molecule on cation-pi interaction: ab initio second order Møller-Plesset perturbation theory (MP2) calculations

The influence of introducing water molecules into a cation-pi complex on the interaction between the cation and the pi system was investigated using the MP2/6-311++G method to explore how a cation-pi complex changes in terms of both its geometry and its binding strength during the hydration. The calculation on the methylammonium-benzene complex showed that the cation-pi interaction is weakened by introducing H(2)O molecules into the system. For example, the optimized interaction distance between the cation and the benzene becomes longer and longer, the transferred charge between them becomes less and less, and the cation-pi binding strength becomes weaker and weaker as the water molecule is introduced one by one. Furthermore, the introduction of the third water molecule leads to a dramatic change in both the complex geometry and the binding energy, resulting in the destruction of the cation-pi interaction. The decomposition on the binding energy shows that the influence is mostly brought out through the electrostatic and induction interactions. This study also demonstrated that the basis set superposition error, thermal energy, and zero-point vibrational energy are significant and needed to be corrected for accurately predicting the binding strength in a hydrated cation-pi complex at the MP2/6-311++G level. Therefore, the results are helpful to better understand the role of water molecules in some biological processes involving cation-pi interactions.     

Heck-reaction on alpha-C-p-bromophenyl delta2-glycopyranodise: an easy access to functionalized C-aryl glycoside

Palladium-catalyzed Heck condensation of C-p-bromophenyl delta2-glycopyranoside with methyl vinyl ketone, methyl acrylate, acrylonitrile, or N-acetyldehydroalanine methyl ester occurred in quite good yields (60-82%).     

新型重整催化剂的研究—Pt／BaKL型沸石中钡的作用

本文采用XRD,NH_3-TPD,IR以及TEM等方法考察了Pt/BaKL沸石中Ba~(2+)的作用。NH_3-TPD结果表明,交换Ba~(2+)后的L型沸石的酸性,由于阳离子的作用仅在弱酸范围内有些改变,但与载铂的沸石的催化活性无明显的对应关系。IR及XRD谱线表明,BaKL沸石中Ba~(2+)在最佳交换度(26.3%)时,随预培烧温度的提高,使Ba~(2+)处于沸石孔道中B、C、D位置,接近于最佳分布,此时IR谱线上1421cm~(-1)处有一新峰。当沸石负载铂后,因铂与Ba~(2+)的相互作用,新峰消失,导致铂粒在沸石上分布更加均匀;铂粒在1.5—3.0nm之间占有最大比例,使得Pt/BaKL沸石呈现芳构化活性及选择性高于Pt/KL沸石,分别为～98%和～95%。