微波辐射下LaNaY沸石的水热交换反应

报道微波辐射应用于ＮａＹ沸石与Ｌａ（ＮＯ＿３）＿３溶液的离子交换反应，结果表明微波辐射可提高Ｌａ￣＋的交换度，缩短交换时间。     

[(C~8H~8)Y(μ-OC~6H~5)(THF)]~2的合成和晶体结构

本文用(C~8H~8)Y(μ-Cl)(THF)]~2与NaOC~6H~5以1:2摩尔比在四氢呋喃中反应, 合成了新的中性配合物[(C~8H~8)Y(μ-OC~6H~5)(THF)]~2, 经过分离, 在-30℃下培养得到无色晶体, 用元素分析, 核磁共振和质谱进行了鉴定, 并以X-射线衍射测定了晶体结构。     

定标粒子理论预测乙醇－水体系汽液平衡盐效应

测定了７０℃下３个１－１型电解质（ＮａＣｌ、ＮａＢｒ、ＫＣｌ）在各种不同浓度的乙醇－水体系中的汽液平衡盐效应参数，并给出用定标粒子理论计算盐效应参数的方法。硬球作用项采用Ｍａｓｔｅｒｔｏｎ－Ｌｅｅ方程，软球作用项采用胡英的径向分布函数。分子间力在Ｌｅｎｎａｒｄ－Ｊｏｎｅｓ位能函数基础上计入偶极－偶极、偶极－诱导偶极、电荷－偶极、电荷－诱导偶极的贡献，其中离子－分子间的静电作用项仅限于规则排列的第一配位圈之内。将混合溶剂的局部介电常数视为液相浓度的函数，函数关系由实验拟合。在乙醇浓度变化的很大范围内，３个体系的预测与实验结果基本相符。     

Structures, relative stability and dissociation of [Si,N,C,O]2+ isomers

Fifteen isomers of [Si,N,C,O]²⁺ system are obtained at UB3LYP/6-311G(d) and UCCSD(T)/6-311+G(2df) (single-point) levels. The analyses are made for predicting the structures of optimized isomers, while ionic fragments with lower energies are suggested. The calculated results indicate that linear isomer SiNCO²⁺(²Π) is thermodynamically the most stable species in [Si,N,C,O]²⁺ system, followed by linear SiOCN²⁺ (²Π), SiCNO²⁺ (²Π), and SiC(NO) (²A) with NCO three-membered ring. The order of stability of several kinetically stable isomers is SiNCO²> SiCNO²⁺ (²Π)>SiOCN²⁺>SiC(NO)²⁺>OSiNC²⁺ (²Π). The obtained results by analyzing the isomerizations and ionic fragment patterns show that the signal peaks of [Si,N,C,O]²⁺ are attributed to the contribution of linear SiNCO²⁺ species, which is metastable and can dissociate to the ionic fragments in the mass spectrometry experiments.     

Counterpoise技术和He-H2O配合物的平衡几何

在得到MP4, SCF的关于总能量及结合能的四个势能面的基础上,着重分析了电子相关作用, 消除基函数超位误差的Counterpoise(CP)技术对van der Waals配合物He-H2O的平衡几何的影响并得到了更精确的平衡几何预测。     

Synthesis of Two Novel Rhenium（I） Bipyridyl Photosensitive Dyes

Two novel rhenium(I) 2, 2′-bipyridyl complexes, [(4,4′-di-COOEt-bipy) Re(CO)3 (NCCH3)PF6] and [(4,4′-di-COOEt-bipy) Re (CO)3 (NCS)], a model complex [(4,4′-di-COOEt-bipy) Re (CO)3 (pyridine)PF6], were synthesized. Their ground state electronic spectra and emission spectra were measured in acetonitrile. The MLCT absorption maximum of the complex exhibited a considerable red shift as the ligand changed from pyridine to CNCH3, or SCN.     

HPLC determination of four active saponins from Panax notoginseng in rat serum and its application to pharmacokinetic studies

Four main active saponins (ginsenosides Rg1, Rb1, Rd and notoginsenoside R1) in Panax notoginseng in rat serum after oral and intravenous administration of total saponins of P. notoginseng (PNS) to rats were determined using a simple and sensitive high-performance chromatographic method. The serum samples were pretreated with solid-phase extraction before analysis. The calibration curves for the four saponins were linear in the given concentration ranges. The intra-day and inter-day assay coefficients in serum were less than 10.0% and the recoveries of the method were higher than 80.0% in the high, middle and low concentrations. This method was applied to study the pharmacokinetics following oral and intravenous administration of PNS.     

含八齿苦味酸根的超分子苦味酸钾的合成和结构

A supramolecular complex， [Kpic]_n (pic^- is picratol， (NO₂)₃C₆H₂O^-)， has been synthesized unexpectedly in acetone solution， and characterized by elemental analysis， IR and X-ray crystallography. In the complex， the K⁺∶pic^- is 1∶1， and one K(Ⅰ) ion is surrounded by six picrate anions， one picrate anion can coordinate to six K(Ⅰ) ions. The coordination number of every potassium atom is eight. Interestingly， the picratol adopts an eight-coordinated ideal mode unreported. CCDC: 630627.     

The self-organization properties of <Emphasis Type="Italic">n</Emphasis>-dodecylammonium α-glutamate/<Emphasis Type="Italic">n</Emphasis>-C<Subscript>5</Subscript>H<Subscript>11</Subscript>OH/water system

A biocompatible surfactant-n-dodecylammonium α-glutamate (GDA) with biodegradable and biocompatible properties was synthesized, and the phase behavior and the structural properties of GDA/n-pentanol/water system was studied by small-angle X-ray diffraction, electron spin resonance, and freeze-fracture transmission electron microscopy (FF-TEM). In the ternary phase diagram of GDA/n-pentanol/water system, there exist three isotropic regions—O/W, bicontinuous, and W/O structures, and two anisotropic regions—hexagonal liquid crystal (HEX), and lamellar liquid crystal (LLC) regions. UV irradiation causes the decrease in the interlayer space, d, of lamellar liquid crystal and in the radius, r, of column aggregates of hexagonal liquid crystal, but it has little effect on the structure of O/W and W/O microemulsions.