C40异构体的结构和稳定性的理论研究

利用Gaussian98程序,采用密度泛函(DFT)方法中的B3LYP,选用6-31G基组对富勒烯(Fullerene)C40的6种异构体[D5d,Td,D2h,C3v,D2(Ⅰ),D2(Ⅱ)]进行了几何构型优化,其中,对于Td对称性的C40由于易发生Jahn-Teller畸变,则降低其对称性为D2d,再进行优化.对它们的平衡几何和电子结构进行了比较具体的分析,同时,根据计算得到的总能量推断出这6种异构体的稳定性顺序是D2(Ⅰ)>D5d>Td>C3v>D2h>D2(Ⅱ).     

侧链液晶离聚物对PA1010/PP共混体系的增容作用

将聚酰胺（PA1010）、聚丙烯（PP）和热致型侧链液晶离聚物（SLCI）进行熔融共混，采用FTIR，SEM，DSC，WAXD研究测定了共混物中的相互作用，用形态结构，热行为和结晶行为，系统地研究了SLCI对PA101／PP共混物的增容作用。结果表明，SLCI有效地改善了PA1010／PP共混物的形态结构，增强了PA1010与PP链间的相互作用，使PA1010／PP熔点升高，结晶度提高。     

配合物[Co(2，3-tri)2Cl]·ZnCl4·Cl·H2O和[Co(amp)3]·amph·Cl·2ZnCl4·H2O合成及晶体结构

采用三元胺及二元胺混配方法进行[Co(N)₅Cl]²⁺配合物的合成，分离出分别由三元胺配体和二胺配体构成的2个钴胺配合物。晶体结构测定表明由三元胺配体构成的钴胺配合物中，三元胺为N-(2-Aminoethyl)-1，3-propanediamine(记为2，3-tri)，但并未以六胺形式配位[Co(N)₆]³⁺，而以六胺五配位形式形成[Co(N)₆Cl]²⁺，这     

Synthesis and electrochemical properties of 2,6-bis（6-aryl-[1,2,4]- triazolo[3,4-b][1,3,4]-thiadiazole-3-yl）pyridines

By the condensation of 2,6-bis（4-amino-5-mercapto-[1,2,4]-triazoles-2）pyridine with aromatic acid in the presence of phosphorus oxychloride. Compounds of 2,6-bis（6-aryl-[1,2,4]-triazolo[3,4-b][1,3,4]-thiadiazole-3-yl）pyridines were synthesized. Their structures were confirmed by IR, ^1H NMR spectroscopies and elemental analysis. Their electrochemical behavior and cyclic voltammogram also were be studied. The results showed that they have high ionization potentials and good affinity.     

Effect of Alkali Treatment on the Structure and Catalytic Properties of ZSM-5 Zeolite

Catalytic properties of ZSM-5 zeolite samples pretreated with NaOH solution have been investigated. The samples are characterized by XRD, SEM, chemical analysis, and N2 adsorption.The results indicate that mesopores are created in ZSM-5 crystals under alkali treatment without change the microporous structure and acidic strength of the zeolite, but the crystallinity is greatly decreased under severe treatment. IR indicates that the concentration of silanol is greatly enriched by alkali treatment. The etherification activities of ZSM-5 zeolites are greatly increased byalkali-treatment. The noticeably improved catalytic activity of treated samples is ascribed to the formation of mesopores and greatly enriched silanol group.     

丙醛的等离子体聚合以及聚合物的结构与性质初探

应用外部电容耦合式等离子体聚合方法,制得了丙醛聚合物,研究了不同的等离子体条件对丙醛的聚合行为的影响。通过元素分析、红外光谱分析、色谱-质谱联合分析、X-射线衍射、润湿性测定等手段研完发现,聚合物为无定形交联结构,表面能为41—45达因/厘米。     

苯硫酚等离子体聚会及其结构与性能

应用外部电容耦合式等离子体聚合装置．研究了苯硫酚等离子体聚合规律，找到了最佳聚合条件，通过热失重、红外光谱、X－射线衍射、电子衍射、GC－MS和接触角测定等研究了聚合物结构与性能。电导率测定表明等离子体聚苯硫酚具有半导体性质。     

氧化锡表面的原子簇模型计算

Cluster models of SnO2(110) face and oxygen vacancies and oxygen adsorption on its surface have been calculated by EHMO method. The results show that a tin atom with a coordination number of four is the adsorption center, because the total energy of cluster model becomes lower when an oxygen atom adsorpts on the tin atom with a coordination number of four. The tin atom with this coordination number gains and loses electrons more easily than tin atoms with a coordination number of five. All tin atoms in the cluster of SnO2(110) face are Sn4+.     

Synthesis,Structure Analysis,and Antitumor Activity of （R）-2,4-Dioxo-5-fluoro-l-[1-（methoxycarbonyl） Ethylaminocarbonylmethyl]-1,2,3,4-tetrahydropyrimidine

A new dipeptide compound, （R）-2,4-dioxo-5-fluoro-1-[1-（methoxycarbonyl） ethylaminocarbonylmethyl]-1,2,3, 4-tetrahydropyrimidine （5-FUAPM）, has been synthesized and identified by means of elemental analysis, IR, ^1H NMR and ^13C NMR spectra. The single crystal of compound 5-FUAPMoDMF was also obtained and characterized by DSC-TGA techniques. The crystal belongs to orthorhombic space group P212121 with the cell parameters： a= 0.4740（7） nm, b= 1.923（3） nm, c= 1.9229 nm, a=β=y=90°, V= 1.753 nm^3, Z=4, Dc= 1.312 g/cm^3, Mr=346.32, F（000）=728 and u=0.111 mm^-1. The final R and wR are 0.1378 and 0.2862, respectively. The result of the biological test showed that the compound 5-FUAPM has certain antitumor activities.     

Synthesis and Structural Characterization of Gd（Ⅱ） Coordination Polymer [Gd2（μ-phth）3（b-pd）（H2O）5]n

1 INTRODUCTION The polymeric metal complexes with extended structures are of great interest because of their useful chemical or physical properties[1]. Due to the noti- ceable fact that the aromatic polycarboxylate can provide versatile coordination mode and the non- coplanar structure of carboxylate groups and benze- ne rings, a lot of efforts in this field have been parti- cularly directed to the preparation of aromatic poly- carboxylate (such as phthalate, terephthalate and isophthalat…