Pu(H_2O)_5~(3+)和Pu(H_2O)_5~(4+)团簇的相对论密度泛函研究

用TPSSTPSS密度泛函方法,Pu离子和H2O分子分别采用相对论有效原子实势(RECP)和6-31g基组,研究了Pu(H2O)53+和Pu(H2O)54+团簇溶剂化和非溶剂化效应中的几何结构及紫外可见吸收光谱.计算结果表明:水溶剂环境对Pu(H2O)53+及Pu(H2O)54+团簇的几何结构影响都比较明显.NBO电荷分析表明水分子与钚离子之间没有直接的电荷转移.所研究团簇的未配对电子都占据5f轨道.在气相及水溶剂环境下,所研究团簇的紫外可见吸收光谱存在较大差距.主要的吸收峰大都源于f电子之间的跃迁.     

两个1,4-二酮衍生物的顺反异构体的确定及其1H,13C核磁共振信号归属

应用一系列一维和二维核磁共振实验包括梯度选择性1H-1H同核相关谱(gCOSY)、1H-13C 异核单量子相干谱(gHSQC)、1H-13C异核多量子相干谱(gHMBC)以及核Overhauser效应谱(NOESY),对两个新型吡咯和呋喃衍生物的前体--1,4-二羰基衍生物(E)-1,4-di(benzo)[1,3]dioxol-5-y1)-2-(methylthio)but-2-ene-1,4-dione(A)和(Z)-1,4-di(benzo)[1,3]dioxol-5-y1)-2-(methylthio)but-2-ene-1,4-dione(B)的顺反异构体进行了确定,并对其1H,13℃核磁共振信号进行了完全归属.     

二甲基丙烯酸乙二醇酯的催化合成研究

用固体超强酸SO24–/TiO2为催化剂,以乙二醇和甲基丙烯酸为原料合成二甲基丙烯酸乙二醇酯（EGDMA）。探讨了催化剂制备条件、原料配比、反应时间、催化剂用量等工艺参数对酯收率的影响,在适宜的工艺条件下酯收率达88.5。     

^99mTc complex conjugated to insulin： CNS radiopharmaceuticals design based on principles of blood-brain barrier transport vector

Hydrophilic ^99mTc-EC and nonlipophilic ^99mTc- MAMA＇-BA complexes, owing to the existing of intact blood-brain barrier （BBB） in vivo, cannot cross from blood to brain. Previous studies showed that insulin is selectively transported by receptor-mediated transcytosis through the brain capillary endothelial wall that makes up the BBB. In this paper, based on the characteristic of the insulin receptor enriched in brain capillary, the complexes of hydrophilic ^99mTc-EC and nonlipophilic ^99mTc-MAMA＇-BA are conjugated to insulin respectively. After purification, the radiochemical purity of ^99mTc-EC-insulin and ^99mTc-MAMA＇-BA-insulin was 〉 90% and the stability in vitro was good. Expectation for the special formulation can be internalized and endocytosed into the capillary membrane by the vector-mediated brain delivery system, and transported ^99mTc-labeled conjugate through the BBB in vivo, thus enhancing brain uptake in mice. The biodistribution results of ^99mTc-EC-insulin and ^99mTc-MAMA＇-BA-insulin in mice in- dicated that the brain uptake was higher than ^99mTc-EC and ^99mTc-MAMA＇-BA to some extent. The ratios of brain uptake of ^99mTc-EC-insulin to ^99mTc-EC, ^99mTc-MAMA＇-BA-insulin to ^99mTc-MAMA＇-BA were 4-6 at 2 and 3 h post-injection respectively. In conclusion, the given results have illustrated a new way of brain uptake enhancing for nonlipophilic like complexes that have BBB delivery problems. It has a potential value for the ongoing development of ^99mTc-labeled radiopharmaceuticals for CNS receptors imaging.     

C-Z空间分解在Lp(Rn)中的推广

讨论C-Z空间分解在Lp(Rn)中的推广.     

Research on colored lyotropic liquid crystals

Splendidly colored lyotropic liquid crystals formed in the ternary system of a novel cationic surfactant, 3-p-nonylphenoxy-2-hydroxypropyl trimethyl ammonium bromide （NPTAB）-n-butanol-water system, had been observed under polarized light microscope. Small-angle X-ray scattering （SAXS）, ^2H （deuterium） quadrupolar splitting （^2H NMR） were employed to confirm the structures of these liquid crystals. The structural transformation of these special lyotropic liquid crystals had been confirmed by differential scanning calorimetry （DSC）. The influences of liquid crystal film thickness, temperature and conserving time on the color of liquid crystals have been investigated. It is also theoretically discussed for forming and changing of liquid crystal color.     

基态^7Li2（X^1∑g^＋）分子的解析势能函数

利用分子反应静力学的原理,导出了7Li2分子X1Σ+g态的合理离解极限;使用HF、B3LYP、 B3P86、QCISD和QCISD(T)方法和D95、D95V、D95V(d,p)、D95V(3df,3pd)、6-311G、6-311G(d)、6-311G(d,p)、6-311G(3df,3pd)基组,对7Li2分子X1Σ+g态的平衡几何、谐振频率和离解能进行了优化计算,比较得出QCISD(T)/6-311G(3df,3pd)为最优方法/基组.在QCISD(T)/6-311G(3df,3pd)水平下,对7Li2分子X1Σ+g态进行了单点能扫描,并用正规方程组拟合出了其解析势能函数.根据拟合出的解析势能函数计算出了X1Σ+g态的光谱常数Be=0.656 cm-1,αe=0.006 cm-1和ωeχe=2.85 cm-1及二阶、三阶和四阶力常数f2=26.159 aJ·nm-2,f3=-533.479 aJ·nm-3和f4=5 688.5 aJ·nm-4.     

Rn空间中单位球面的极小球覆盖

考虑如下问题:对一个Banach空间X,已知其单位球面SX可以被n 1个不含原点为其内点的闭球所覆盖,则其最小覆盖半径是多少?本文针对一特殊空间Rn,首先证明了在Rn中,若有一点集{xi}mi=1满足一定条件,则可给出一特殊的球覆盖,且此覆盖的半径即为最小半径.进一步本文还给出了在Rn中若任意给定r≥(√3)/(2),可找到一个以r为覆盖半径的球覆盖,且此覆盖的势为极小的.     

空气中222Rn/220 Rn子体水平的α能谱法测量

对α能谱法在测量^222Rn/^220Rn子体水平中的应用和发展进行了介绍，并将α能谱法与总α法测量^222Rn/^220Rn子体水平进行了比较，可以看出^222Rn/^220Rn子体水平的a能谱法测量具有快速、准确的特点，是准确测量^222Rn/^220Rn子体的理想方法，这种方法在国外已获得了广泛应用，在国内的应用还有待加强，文中关于a能谱测量^222Rn/^220Rn子体水平中的峰重叠问题及其解决办法对^222Rn/^220Rn浓度的a能谱测量也很有帮助。     

Characteristics of U-pattern distribution of highconcentration ^210pb in surface air at central Guizhou, China

In recent thirty years, with deep-going studies of the problems of regional environmental quality and global climate change, 210Pb has been found to have wide appli-cations in tracing the aquatic sedimentation, catchment’s erosion and the path of atmospheric transfer. 222Rn pro-duced from decay of the U-Ra series in surface rocks and soils diffuses in the atmosphere and continues to decay into 210Pb. This part of the 210Pb, due to separation from its parent 226Ra, is generally referred to a…