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.     

Novel one-dimensional tubelike and two-dimensional polycatenated metal-organic frameworks

Two novel metal-organic frameworks (MOFs) [Zn(TITMB)(OAc)](OH).8.5H(2)O (1) and [Ag(TITMB)N(3)].H(2)O (2) [TITMB = 1,3,5-tris(imidazol-1-ylmethyl)-2,4,6-trimethylbenzene, OAc = acetate anion] were synthesized and their structures were determined by X-ray crystallography. Complex 1 crystallizes in tetragonal space group P(-)4 with a = 23.2664(7) and c = 11.9890(3) A and Z = 8. 1 has a one-dimensional tubelike structure with large inner pore size of approximately 17 A. Complex 2 crystallizes in monoclinic space group C2 with a = 20.7193(10), b = 11.5677(8), and c = 12.2944(6) A, beta = 125.5770(10) degrees, and Z = 4. 2 consists of two-dimensional honeycomb networks that interpenetrate each other to generate a polycatenated structure. In these two complexes, both zinc(II) and silver(I) atoms are four-coordinated with the same tetrahedral coordination geometry. The topologies of 1 and 2 are predominated by the conformations of TITMB, which are cis, trans, trans in 1 and cis, cis, cis in 2, respectively.