论设计无对称中心的有机功能晶体

本文仅当前设计无对中心的机功能晶体，作了简要地论述。     

大孔吸附树脂提取喜树碱的研究

本文研究了大孔吸附树脂提取喜树碱的方法，包括树脂的筛选，喜树碱溶液的浓度、温度、ＰＨ值和盐离子浓度对吸附的影响，解吸剂的选择，解吸剂的ＰＨ值、流速对解吸的影响。确定了适宜的吸附和解吸条件。     

1,10-双(1′-苯基-3′-甲基-5′-氧代吡唑-4′-基)癸二酮-[1,10]与三苯基氧化膦对钐(Ⅲ)的协同萃取行为研究

研究了１，１０－双（１′－苯基－３′－甲基－５′－氧代吡唑－４－基）癸二酮－［１，１０］（ＢＰＭＰＤＤ，Ｈ２Ａ）与三苯基氧化膦（ＴＰＰＯ，Ｂ）的氯仿溶液从硝酸介质中对Ｓｍ（Ⅲ）的协同萃取行为，计算了体系的酸性协萃系数ＲＡ和协萃系数Ｒ，用斜率法测得协萃合物的组成为ＳｍＡ·ＨＡ·Ｂ，计算了协萃平衡常数，用萃取法制得了固态协萃合物，并对其组成、ＩＲ及ＴＧ－ＤＴＡ进行了研究     

德江天麻提取物的抑菌活性研究

利用无水乙醇对德江天麻进行提取,以牛津杯扩散法检测天麻乙醇提取物对金黄色葡萄球菌、乙型副伤寒沙门氏菌、单增李斯特菌、布鲁氏菌和大肠杆菌的抑菌活性,筛选出对天麻乙醇提取物敏感的细菌后,再用稀释法分析天麻乙醇提取物对金黄色葡萄球菌、乙型副伤寒沙门氏菌、单增李斯特菌、布鲁氏菌的生长的影响,并探究最低抑菌质量浓度(MIC)和最...     

流动注射-分光光度法测定钴钼催化剂浸渍液中高浓度钼离子

在0.75mol·L-1硫酸溶液中,抗坏血酸可将Mo6+还原为Mo5+,而硫氰酸铵能与生成的Mo5+显色,在波长465nm处有最大吸收峰,据此提出了一种流动注射-分光光度法测定钴钼催化剂浸渍液中超高浓度钼离子含量的方法。钼的质量浓度在3.3～93.3g·L-1范围内与其ΔA呈线性关系,方法的检出限(3s/k)为0.35g·L-1。方法用于钴钼催化剂浸渍液中钼离子含量的测定,测得方法的回收率在95.0%～101%之间,测定值的相对标准偏差(n=11)小于1%。     

Synthesis,Structure and Elastic Properties of a New Hybrid Perovskite Material: [C6H14N2]KBr3

A new hybrid organic-inorganic perovskite(HOIP)material,[C6H14N2]KBr3,has been synthesized via hydrothermal method and fully characterized.[C6H14N2]KBr3 has a three-dimensional perovskite structure and crystalizes in a trigonal P3121 space group.The elastic properties of[C6H14N2]KBr3 were fully calculated via the density functional theory calculations,which reveal the elastic moduli(11.54~14.07 GPa),shear moduli(4.56~5.68 GPa),Poisson’s ratios(0.18~0.32),bulk modulus(8.51 GPa)and acoustic velocity(2.57~2.74 kms^-1).Additional nanoindentation experiments in the form of single-crystals confirmed the validity of our theoretical approach.[C6H14N2]KBr3 exhibits higher stiffness and thermal stability than the well-known photovoltaic CH3NH3PbI3,which makes it worthwhile for exploring optoelectronic properties.     

CsSbSO4F2晶体的光学特性研究

通过溶液法合成了一种非中心结构长条状的CsSbSO₄F₂晶体.其晶体结构属于空间群Pna2₁,结构中[SbO₂F₂]与[SO₄]多面体共顶点连接形成了一维链状结构,Cs⁺填充在长链之间维持电荷平衡.利用Kurtz-Perry方法对晶体进行粉末倍频测试,表明CsSbSO₄F₂属于可相位匹配的物质,其倍频效应约为KH₂PO₄的0.65倍.紫外-可见光-近红外漫反射光谱显示,该物质的截止波长为233 nm.光学性能测试表明,CsSbSO₄F₂在紫外区域有潜在应用.     

重离子辐射提高腺病毒介导小鼠黑色素瘤细胞转染率的研究

探讨12C6+ 离子束辐射对用带有绿色荧光蛋白基因的缺陷性腺病毒（AdCMV GFP）转染小鼠黑色素瘤细胞(B16细胞系)的影响。 采用不同剂量的12C6+ 重离子束辐射经AdCMV GFP 转染的B16细胞， 利用流式细胞仪检测腺病毒的转染率。 结果表明， 12C6＋重离子束辐射能提高腺病毒对B16细胞的转染率， 且具有量效关系。 此外， 先转染后辐射法比起先辐射后转染法能更显著地提高转染率。The effect of 12C6+ beam irradiation on AdCMV GFP (a replication deficient recombinant adenoviral vector containing CMV promoter and green fluorescent protein) gene transfection efficiency for murine melanoma cell B16 has been investigated. B16 cells infected with AdCMV GFP were irradiated by different doses of 12C6+ beam. The transfection efficiency was assessed by flow cytometry (FCM). Results show that 12C6+ beam irradiation can improve tansfection efficiency of AdCMV GFP on murine melanoma cell B16 in a dose dependent manner. In addition， the tansfection efficiency in pre tranfection plus irradiation group is higher than that in pre irradiation plus tranfection group at the same dose irradiation dose.     

Spectroscopic investigations on NO+(x1∑+,a3∑+,A1Ⅱ) ion using multi-reference configuration interaction method and correlation-consistent sextuple b

Three low-lying electronic states (x¹∑⁺,a³∑⁺,and A¹Ⅱ) of NO⁺ ion are studied using the complete active space self-consistent-field (CASSCF) method followed by highly accurate valence internally contracted multi-reference configuration interaction (MRCI) approach in combination of the correlation-consistent sextuple basis set augmented with diffuse functions, aug-cc-pV6Z. The potential energy curves (PECs) of the NO⁺(x¹∑⁺,a³∑⁺,A¹Ⅱ) are calculated. Based on the PECs, the spectroscopic parameters R_e, D_e, ω_e, ω_eχ_e, α _e, B_e, and D₀ are reproduced, which are in excellent agreement with the available measurements. By numerically solving the radial Schrödinger equation of nuclear motion using the Numerov method, the first 20 vibrational levels, inertial rotation and centrifugal distortion constants of NO⁺(x¹∑⁺,a³∑⁺,A¹Ⅱ) ion are derived when the rotational quantum number J is equal to zero (J = 0) for the first time, which accord well with the available measurements. Finally, the analytical potential energy functions of these states are fitted, which are used to accurately derive the first 20 classical turning points when J = 0. These results are compared in detail with those of previous investigations reported in the literature.     

Molecular dynamics of MgSiO3 perovskite melting

The melting curve of MgSiO分子动力学 MgSiO3钙钛矿 熔化温度 高压melting temperature, molecular dynamics, high pressureProject supported by the National Natural Science Foundation of China (Grant Nos 10274055 and 10376021),the Natural Science Foundation of Gansu Province, China (Grant No 3ZS051-A25-027) and the Scientific Research Foundation of Education Bureau of Gansu Province, China (Grant No 0410-01).2005-01-125/8/2005 12:00:00 AMThe melting curve of MgSiO3 perovskite is simulated using molecular dynamics simulations method at high pressure. It is shown that the simulated equation of state of MgSiO3 perovskite is very successful in reproducing accurately the experimental data. The pressure dependence of the simulated melting temperature of MgSiO3 perovskite reproduces the stability of the orthorhombic perovskite phase up to high pressure of 130GPa at ambient temperature, consistent with the theoretical data of the other calculations. It is shown that its transformation to the cubic phase and melting at high pressure and high temperature are in agreement with recent experiments.