核磁共振波谱法测定聚环戊烯橡胶的微观结构

采用核磁共振波谱法对聚环戊烯橡胶进行一维氢谱和碳谱分析,结合二维核磁HSQC(Heteronuclear Single Quantum Coherence)方法,对聚环戊烯橡胶顺反异构体核磁谱峰进行归属。建立了聚环戊烯橡胶顺反异构体含量计算公式,根据该公式计算得到聚环戊烯橡胶顺反异构体含量。将本方法定量结果与红外法定量结果进行比对,结果显示,核磁共振波谱法更适合于聚环戊烯橡胶顺反异构体定量分析。     

Discrimination of Glycine Enantiomers by the Biologically Important Phosphocompounds:A Theoretical Prediction

With the aid of high-level B3LYP and MP2 calculations, three new neutral structures of glycine （iin, ivn and vn, see Fig. 2） were obtained and validated by frequency calculations. The structural and energetic analyses showed that iin, ivn and vn are enantiomers to the previous IIn, IVn and Vn （J. Am. Chem. Soc. 1992, 114, 9568.）, respectively. Owing to the presence of these novel conformers, a redistribution of the populations of glycine conformers is resulted in and causes the remarkable decrease of the most stabilized Ip （from 48% to 38%）. It indicated that the simple glycine molecule can show chirality under certain conditions. The interacting modes of glycine enantiomeric pairs （e.g., ivn and IVn） with PG showed large differences （Fig. 4）; in addition, their interaction energies corrected with basis set superposition errors （BSSE） were calculated to be --66.81 and -46.99 kJ tool^-1, respectively. Accordingly, the glycine enantiomers can be potentially applied to the chiral recognition in biological and pharmaceutical areas.     

Some Results on Planar Graphs of Class 1

We consider only simple graphs in this paper unless otherwise stated,A plane gragh is a,particular drawing of a planar graph in the Euclidean plane. For a plane graph G, we denote its vertex set, edge set, face set, and maximum degree by V(G), E(G), F(G), and △(G) (or simply     

等规聚苯乙烯的分子量分级

Fractionation of isotactic polystyrene based on phase equilibrium was preformed by using o-dimethylphthalate (DMP) as a solvent and cyclohexanol (CHA) as a nonsolvent. Fractionation with semi-preparative GPC was also preformed. The effect of fractionation based on phase equilibrium is limited, but the result obtained from semi-preparative GPC is quite well.     

乙烯-甲基丙烯酸共聚物离聚体在聚对苯二甲酸乙二酯中的相分离行为

Surlyn is the sodium salt of ethylene/methacrylic acid copolymer. The phase separation behavior of blend of Surlyn and Poly(ethylene terephthalate)(PET) has been studied by Scanning Electron Microscope and IR. It is shown that particles of Surlyn are dispersed in PET matrix, and this phase separation is controlled by heat-treated condition of blend. When the thermal treatment temperature is higher, more reaction is occurred between Surlyn and PET, thus the compatibility of Surlyn with PET' enhances and less particles of Surlyn are found.     

羧酸盐类成核剂在聚2,6-萘二甲酸乙二酯中的化学成核

采用与PEN分子结构单元相似的 2 ,6 萘二甲酸二甲酯 (DMN)和熔点较低的邻氯苯甲酸钠 (SOCB)为模型化合物 ,用DSC、FTIR、带热台偏光显微镜 (HPOM)和HPLC等方法 ,研究了DMN和SOCB在热处理过程中的化学反应 .DSC和HPOM研究也证明了PEN与SOCB在高温下发生化学反应 .因而提出羧酸盐类成核剂在PEN中的成核是“化学成核” .即在高温下羧酸盐类成核剂和PEN发生化学反应 ,生成PEN的羧端基离子盐 ,该离子盐是真正的成核剂 ,起到成核作用     

聚乙烯片晶中链折迭区的能态

按照EHMO方法,计算了聚乙烯链段取近邻规则折迭构型的能量以及取全反式构型的能量,并进行了比较和讨论。前者与后者相比,能量的升高小于3％,因此作者认为聚乙烯结晶时发生近邻规则折迭是可能的。     

6,7,8,9-四氢-吩嗪并[2,3]C_(60)衍生物的结构、电子光谱和二阶非线性光学性质的理论研究

利用半经验AM1量子化学方法研究了6, 7, 8, 9-四氢-吩嗪并[2, 3]C60衍生物(1～4)及其异构体5, 6, 7, 8-四氢-9, 10-二氮杂蒽并[2, 3]C60衍生物 (5～8) 的结构。 结果表明,目标分子的前线轨道主要由C60部分决定, C60母体与加成基团之间存在较强的分子内电荷转移, C60部分是电子受体,吩嗪环部分为电子给体。 在AM1优化几何构型的基础上, 用INDO/SCI方法计算了目标分子的电子光谱, 用完全态求和(SOS)公式计算了其二阶非线性光学性质。 计算结果表明, 目标分子在400 nm 以上均存在弱吸收峰, 与实验所得结果一致。 5, 6, 7, 8-四氢-9, 10-二氮杂蒽并[2, 3]C60衍生物(5～8)的二阶非线性光学系数(0)比其异构体6, 7, 8, 9-四氢-吩嗪并[2, 3]C60衍生物(1～4)的大得多。     

具有最小弧数的唯一泛圈有向图的计数

唯一泛圈有向图D是一个定向图,对每一个n,3≤n≤υ,D中有且只有一个长为n的有向圈.用g(υ)表示具有υ个顶点的唯一泛圈有向图最小可能的弧数,用N(υ)表示具有υ个顶点、g(υ)条弧且互不同构的唯一泛圈有向图的个数.确定了当υ=3,4,5,6,7,8时的N(υ).     

具有最大能量的最短路

本讨论一类新的赋权图，称为双权图，Ｇ＝（Ｖ，Ｅ；ω，ｃ），ω称为权函数，ｃ为容量函数。并给出了Ｇ中两顶点ｕ与ｖ之间具有最大能量的最短路的算法。