以Si为联合原子的分子系列双原子分子的里德伯能级结构

本文在独立电子近似的基础上,利用多重散射自洽场理沦方法,计算一些以Si为联合原子的双原子分子N₂,CO,BF,AlH,LiNa,“BeNe”,“MgHe”的里德伯能级结构。根据分子的电子组态极限,确定了各里德伯系列初始态的主量子数。阐明了这些双原子分子里德伯能级结构的变化规津。理论计算结果与已有的实验数据符合得较好,从而为超越独立电子近似的计算打下基础。 关键词：     

铜到钼的类钠离子能级结构及软X射线光谱理论计算

本文采用Hartree-Fock自洽场方法,从理论上计算了铜到钼的类钠离子1s~22s~22p~6nl(n=3～6,l=O～5)各能级能量。给出了有可能实现软X射线激光的跃迁(5g—4f,5f—4d,6g—4f,6f—4d)的光谱性质:跃迁波长、振子强度,并和实验值进行了比较,跃迁波长的相对误差不超过千分之二。从计算结果可知,Se的6f—4d跃迁,Br的6g—4f跃迁,Zr的5f—4l跃迁,Nb的5g—4f跃迁都已进入水窗波段。     

基于三维静电势参数研究C60溶解性的构效关系

在量子化学从头算基础上,对一系列溶剂化合物分子进行了结构优化和三维静电势参数计算,运用多元线性回归分析和神经网络方法对C60在121种不同溶剂的溶解性与计算的结构参数进行了构效关系研究.用建立起来的QSPR 关系式对15种不同结构类型溶剂进行了预测,并阐述了C60溶质与不同溶剂之间的相互作用,获得了满意的结果.     

皂甙的三维定量构效关系研究

针对目标分子柔性大的特点,在比较分子场分析(CoMFA)方法中采用交叉验证相关系数平方R^2引导的构象选择法。对12个皂甙分子的生物活性进行了三维定量构效关系研究。探讨了几种探针对构效关系结果的影响,并选择了一种较合理的“复合”探针方案。应用该复合探针构建CoMFA模型,发现影响药效的立体场与静电场的贡献分别为40%和40%,其它能量项的贡献为20%。该模型交叉验证的相关系数平方R^2为0.653,非交叉验证的R^2为0.991,方差比F(4,7)值130.195(即置信度99%以上),活性预计的标准偏差与极差比(s/△γ)为4.2%,表明模型具有较好的预测能力。根据该模型,预计在指定位置添加位阻较大的基团活性值提高将会比较明显。     

热致型液晶聚合物的近晶相结构研究

本文借助于不同热处理样品的WAXD研究和变温FTIR分析,从液晶态与结晶态面间距的变化,晶态、液晶态和各向同性液态下结构构象的差异出发,研究了聚合物液晶态下的近晶相结构模型。     

Synthesis and Characterization of p—[Perfluoro—1—（2—fluorosulfonylethoxy）]ethylated Polystyrene

A new fluorinated polystyrene bearing a p-sulbstiuted perfluoro[1-(2-fluorosulfonylethoxy)]ethyl group was synthesized via one-electron oxidation of polystyrene by perfluoro[2-(2-fluorosulfonylethoxy)]propionyl peroxide at different peroxide to polystyrene molar ratios.The yield of perfluoroalkylation decreases with the increase of the reactant molar ratio.The modified polymer has been characterized by various techniques:the ring pefluoro[1-(2-fluorosulfonylethoxy)]ethylation has been proved by FT-IR and ^19FNMR;the X-ray photoelectron spectra(XPS) show the maximum binding energy of F18,O18,C18(two kinds of carbon atoms,namely C-H and C-F)and S2p,respectively; desulfonylation of the fluorinated polystyrene appearing at 217℃ has been found by its thermogravimetric analysis (TGA).The determinations of contact angle,refractive index and glass transition temperature of the modified polymer have disclosed that when the contact angle increases with the increase of the molar ratio,the refractive index and glass transition temperature decrease.The polydispersity values indicate that the degradation of the polymer chains did not occur during the reaction.     

Fe2O3/Al2O3催化氧化苯偶姻制备苯偶酰

考察了几种常用载体负载金属氧化物催化分子氧氧化苯偶姻制备苯偶酰的性能 ，发现氧化铁、三氧化二铝催化活性较高，稳定性较好。以吡啶为溶剂，用483K下 活化的含铁14．8％的氧化铁／三氧化二铝作催化剂，当其用量为苯偶姻用量20％ （质量分数），253K下反应1h,苯偶酰平均产率98．1％。用IR，MS，和^1H NMR光 谱对其结构进行了表征。     

STRUCTURE OF CRYSTALLINE DOMAINS IN SEMICRYSTALLINE BLOCK COPOLYMER THIN FILMS

Thin film morphology of a symmetric semicrystalline oxyethylene/oxybutylene diblock copolymer （E76B38） on silicon was investigated by tapping mode atomic force microscopy （AFM）. It is found that the nascent thin film is composed of multiple polymer layers having mixed thicknesses of L ≈ L0 and L ≈ L0/2 （L0 is the long period of the block copolymer in bulk） besides the first layer near the substrate. This shows that the crystalline domain in the block copolymer consists of double poly（oxyethylene） layers. Annealing leads to disappearance of the polymer layers with thickness L ≈L0/2, indicating that such polymer layers are metastable.     

阴离子导向组装：两个具有不同阳离子的多维Ag(I)配合物的晶体结构

Assembly of [Ag（CN）2]^- units with M（Ⅱ）-diamine complex cations [Cu（LN-N）2]^2＋, where LN-N represents L2-diaminopropane （pn） and ethylenediamine （en）, afforded two complexes, [Cu（pn）2][Ag2（CN）4] （1） and [Cu（en）2][Ag3（CN）5] （2）, which were characterized by elemental analysis, IR, UV-Vis and ESR spectra. Single crystal X-ray analyses show that these complexes have 2D and 3D architectures through silver-silver interactions and other weak interactions. The luminescence behaviors of the two complexes were also studied by means of emission spectra.     

Synthesis and Structural Characterization of [Mn（sapn）（H2O）2]Br

1 INTRODUCTION Many of the recent advances in the coordination chemistry of manganese have been driven by the involvement of the manganese in several biological redox-active systems[1,2], of which the most important is the oxygen-evolving complex (EOC) of photosystem II (PS II) in green plants [3]. Since the preparations and structural characterizations of the complexes containing N,O-donor ligands have been studied extensively as simple active-site models for the photosystem II[4,5]…