2-(8-羟基喹啉-5-磺酸-7-偶氮)-1,8-二羟基-3,6-萘二磺酸与牛血清白蛋白的相互作用

用平衡透析法和分光光度法研究了 2 (8 羟基喹啉 5 磺酸 7 偶氮 ) 1,8 二羟基 3,6 萘二磺酸与牛血清白蛋白 (BSA)在酸性溶液中的结合反应 ,认为 8Q5SAC与BSA之间的结合力是以静电引力为主的非共键作用力 ,并探讨了其结合模型。在 2 98K下 ,测得这一反应的最大结合数为 35～ 40 ,结合常数为 6 .1× 10 5L mol。还研究了溶液基本条件如酸度和离子强度等对 8Q5SAC与牛血清白蛋白分子复合物形成的影响 ,在pH =3.34条件下 ,标准工作曲线的线性范围为 0 .2 0～ 46 .90mg L。     

Nonlinear Optical Properties of Tri—nuclear Transition Metal Clusters M—（μ—S）s—M′（M=Mo,W;M′=Cu,Ag,Au）

The static polarizabilities and the second-order hyperpolarizabilities of a series of tri-nuclear metal cluster models MS4(M′PPh3)2(M′PPh3)(M=Mo,W;M′=Cu,Ag,Au)have been calculated within the first-principle theoretical framework. The model clusters have two fragments of rhombic units and it is the charge ransfer from one of these moieties to the other that is responsible for nonlinear optical property. This kind of electronic delocaization, differentiated from that of planar π-system, is very interesting and is worthy for further investigation.     

Approximate expressions of determining the double layer energy and force of interaction between two charged colloidal spheres

The approximate expressions have been obtained to calculate the electrical double layer energy and force between two spherical colloidal particles based on the improved Derjaguin approximation. Results for identical spheres interacting under constant surface potential, constant surface charge are given. Comparison of present results with numerical results calculated by Carnie and Chan is made. The expressions are found to work quite well for the constant surface potential case, and for the constant charge case, we make correction for the expressions. The results given are satisfactory providedkh0.4.     

利用无水乙醇分解制备碳纳米管

利用CVD法高温分解无水乙醇,以分子筛（合成皂石）基体上的Fe颗粒为催化剂,制备出了管壁更薄、端部为开口结构的碳纳米管.本实验制备出的碳纳米管,相对于传统CVD方法制备出的碳纳米管,在实验条件控制稳定的情况下,管壁较直、缺陷较少、管内径较大.具有这样结构的碳纳米管在储氢等方面应具备更为优良的效果,从而有着潜在的应用前景.     

Fast Marching Method for Calculating Reactive Trajectories for Chemical Reactions

We present a method for computing classical Newtonian trajectories that minimize the path length or transit time from reactant to product. Our approach is based on a generalization of the fast-marching method, which allows us to construct the solution of the Hamilton-Jacobi equation for the action that optimizes the desired quantity. The resulting “reactive paths” can be interpreted as reaction coordinates but, unlike more conventional choices, they contain dynamical information about the chemical system of interest.     

Catalytic combustion of chlorobenzene over V2O5/TiO2 catalysts prepared by the precipitation-deposition method

Catalytic combustion of chlorobenzene over supported vanadium oxides has been investigated. TiO₂ was prepared by the sol-gel method from titanium isopropoxide. The supported vanadium oxide catalysts have been prepared by precipitation-deposition and impregnation method and characterized by XRD, FT-Raman and TPR. In the VO_x/TiO₂catalysts prepared using the impregnation method, when vanadium loading reaches 3 wt.%, the activity shows a maximum. However, in the VO_x/TiO₂catalysts prepared by precipitation-deposition, when vanadium loading reaches 7 wt.%, the activity shows a maximum. This result suggests that the precipitation-deposition can yield a higher metal loading on the support and a high dispersion compared to the impregnation method. This revised version was published online in August 2006 with corrections to the Cover Date.     

镀金层识别及其厚度测定的X—荧光强度比值法

利用Ａｕ原子在Ｘ射线激发下所发射的Ｌβ线和Ｍ线的强度比值识别样品是镀金还是Ｋ金，同时利用这个比值测定镀金层的厚度，镀金层厚度的测定范围为０～４μｍ，测定值与标定值的相对误差小于１５％。     

杂原子B—ZSM—35沸石的干法合成,表征及CO＋H2反应性能的研究

首次利用吸附态模板剂在Ｎａ２Ｏ－ＳｉＯ２－Ｂ２Ｏ３－ＤＥＡ干粉体系中合成了杂原子Ｂ－ＳＺＭ－３５沸石，ＸＲＤ，ＳＥＭ，ＩＲ，及ＣＯ加氢反应研究了其物理化学特性。结果表明，Ｂ原子同晶取代Ａｌ原子进入ＺＳＭ－３５沸石骨加。     

恒电流库仑法测定基准试剂三氧化二砷的含量

用恒电流库仑法测定基准试剂三氧化二砷的含量，以恒电流通过含有碘化钾，基准试剂三氧化二砷试样的弱碱性水溶液，利用工作电极铂阳极上电生滴定剂I2与亚砷酸盐定量反应，以死停终点法确定滴定终点，测量出电解电流和电解时间，根据法拉第电解定律并利用EXCEL计算出基准试剂三氧化二砷的含量。方法的回收率为100％。     

A multireference configuration interaction method based on the separated electron pair wave functions

A multireference configurational interaction method based on the separated electron pair (SEP) wave functions, SEP‐CI approach, has been developed as an approximation to the traditional CASSCF method. It differs from the CASSCF method in that active orbitals are obtained from the SEP wave function without further optimization in the subsequent CI calculations, and the active space is automatically constructed according to the occupation coefficients of SEP natural orbitals. These features make the present SEP‐CI method computationally much less demanding than the CASSCF method. The applicability of the SEP‐CI method is illustrated with sample calculations on the insertion reaction of BeH₂ and dissociation energies of LiH, BH, FH, H₂O, and N₂. © 2005 Wiley Periodicals, Inc. J Comput Chem 27: 39–47, 2006