同系列电子给体与同系列电受体电荷转移络合作用的研究

用电子吸收光谱法, 研究了五个电子受体系列和三个电子给体系列以及非同系列的给、受体共48个化合物间的弱电荷转移络合作用。发现所研究的同系列给体与同一受体作用; 或同系列受体与同一给体作用; 或同系列给体与同系列受体作用, 一般存在着明显的CT络合与表观不络合的现象。通常情况下, 同系序数大的化合物呈现表观不络合;有时, 同系序数大和小的化合物, 即同系物的两头均呈现表观不络合现象, 对此种现象用给、受体间前线分子轨道能级关系进行了讨论。     

INTROMISSION OF WATER-REPELLENT AND HYDROSCOPIC PROPERTIES SIMULTANEOUSLY TO PP BY PLASMA DISCHARGE METHOD

Plasma-induced surface graft copolymerization of acrylic acid on polypropylene non-woven fabric (PP-g-AA) and polypropylene membrane were reported. The extents of grafting were controlled by the plasma and polymerization condition. Hexadecyltrimethyl ammonium bromide was then coupled with the carboxyl group of PP-g-AA to obtain a polyion complex (PIC). At last, CF4 plasma was used to give PICs hydrophobic property. The moisture regain and water-repellency of the processed PICs was investigated. The surfaces were characterized using ATR FT-IR and XPS. The result indicates that the products have very high ability to adsorb moisture, even better than cotton fiber. At the same time, the products show excellent hydrophobic property, which can‘t be wetted by those reagents whose surface tensions were higher than 327mN/m.     

镧系三氟化物的SCF-Xα-SW研究

对10个镧系元素(Ln)三氟化物进行了非相对论和相对论SCF-Xα-SW计算, 通过能级、轨道、结合能及布居数对比, 讨论化学键本质: 共价键中4f轨道的作用及相对论效应,结果表明, LnF3中Ln原子轨道参与成键的次序是: 轻稀土d>f>p>s, 而重稀土则有f>d>p>s。相对效应使Ln4f能级上移, 扩大了与F2p能级的距离, 减弱成键。原子序数增大, Ln4f能级下移, F2p能级距离缩小, 使重稀土氟化物中成键增强, 结合能计算值与实验值定性趋势一致, 重稀土氟化物电离能的计算表明, 相对论方案是获得定量符合所应该采用的。     

芳并呋喃类化合物的一锅化合成法

本文报道用KF/Al~2O~3作为碱催化剂，由水杨醛或2-羟基-1-萘醛分别和α-溴代乙酸酯、α-溴代苯乙酮、苄基氯、4,4'-二氯甲基联苯和1,5-二氯甲基萘等进行一锅化缩合反应，以38～89%的产率合成了14种芳并呋喃化合物。     

[Mo2O2S2(S2)2][2-]的振动光谱研究

本文测定了原子簇化合物[Mo2O2S2(S2)2][2-]的红外和拉曼光谱,并在乙腈溶液中测得其共振拉曼光谱和退偏振比。利用X光晶体结构数据,对此阴离子的伸缩振动作了简化的正则坐标分析计算。所得结果可以帮助分析和归属一些Mo-Fe-S原子簇化合物的振动光谱。     

用新的气压加载法求空腹重力坝优化断面模型的超载能力

本文利用新的气压加载法对经过优化设计的空腹重力坝断面模型与原设计的断面模型进行破坏试验对比，其结果为：前者较后者在体积节约９．１％的情况下，仍能保持同样的超载能力，从而，用实验验证了优化断面的优越性．     

伯硝胺酸催化分解动力学的理论研究

用SCF-MO AM1方法全优化计算了伯硝胺化合物(RNHNO~2, R=Me, Et, Pr^i,Bu^t和CH~2CO~2H)的几何构型和电子结构, 并求得15个反应的过渡态和活化能 . 分析静态结构和动力学特征, 发现取代基(R)供电性愈强, 标题物的酸催化分解速率愈大, 即相对速率为R=Bu^t＞Pr^i＞Et＞Me＞CH~2CO~2H; 溶剂化效应将降低标题物质子化过程的活化能, 有利于加速酸催化分解。     

Structural assessment of externally flexural strengthened reinforced concrete beam after repaired with polymer mixture

This study investigated the effectiveness of external strengthening technique. The experimental variables were the strengthening material and overlay materials using polymer mixtures. Beams considered in this study are the ones strengthened either with external steel plate or carbon fiber sheet (CFS) bonded to the overlay soffit or with reinforcing rebars in the overlay. An analytical method based on the nonlinear layered finite element method is used to simulate the load–deflection behavior of strengthened beam. The theoretically obtained load–deflection relationships and strains of the strengthened beams are compared to the corresponding experimental values. Efficiencies of the repairing techniques are evaluated by comparing the approximate measures on the cumulative slips. Parametric studies are then obtained using the developed model to investigate the effects of design variables on the overall flexural behavior of the strengthened beam. Simply supported beams under monotonically increasing symmetrical loads are considered exclusively.     

Stiff微分方程初值问题的一种高阶数值解法

本文导出求解Ｓｔｉｆｆ微分方程初值问题一种含有稳定参数ｓ的高阶的Ａｄａｍｓ型方法．我们可以 选择参量ｓ，ｓ∈（－１／４，１），以改进绝对稳定性，即扩大绝对稳定区域．