不同取代三氟苯乙烯交叉环加成反应过渡态的额外极性相互作用 1. 对三氟甲基苯乙烯和对甲氧基三氟苯乙烯环加成反应的动力学研究

利用KINETICS-1计算机程序, 测定了在120-160℃四个温度下对甲氧基三氟苯乙烯与对三氟甲基三氟苯乙烯的交叉和均环加成反应的速率常数. 我们的数据, 特别是与交叉环加成反应的趋向有关的, 并由方程(10)所定义的φ函数值(1.4-1.9)表明, 在电子基取代的和吸电子基取代的三氟苯乙烯之间的交叉环加成反应的过渡态中, 非常可能存在着一个额外的极性相互作用.     

硝基甲烷热解机理的量子化学研究

用ab initio和NMDO 两种方法, 对CH~3NO~2沿C-N键断裂的热解反应过程 进行了较细致的计算研究。所得势能曲线(E-Rc-n) 彼此一致,并与Kaufman等[1]的近期结果相符。将各单点下所得正则离域化处理, 发现当C和N原子间的距离Rc-n=1.6-1.8A时, 定域成键σc-n-MO从能级较低的五的个占有MO跃升为HOMO(即第16个MO)。考察占有末占有前沿轨道 能级和位相, 可推在CH~3NO~2热 解的初抬阶段, 通过分子重排成C-O键的可能性较小 。其热解引发步骤可能是生成.CH~3和.NO~2双自由基。     

分光光度法同时测定无机多组分体系的研究III: 微量钨, 钼, 钛的测定

本文从配合物吸收光谱行为及矩阵运算角度分别探讨了CPA矩阵法AKC矩阵法中波长选择对分析结果误差的影响. 在前人有关钨, 钼, 钛单个元素光度测定研究的基础上, 确定了适宜于钨, 钼, 钛一苯基荧光酮-溴代十六烷基三甲铵三元配合物同时光度测定的最佳条件, 拟定了不经分离直接光度测定钨, 钼, 钛的方法.     

抗癌药物冬凌草甲素的分子构型研究

本文用同核化学位移相关谱和二维J分解谱归属了冬凌草甲素的^1H谱, 测定了所有的质子标量偶合常数, 根据一系列的Karplus公式计算了二面角, 用自编WUPH计算程序, 计算出冬凌草甲素的分子构型。     

Simulation of fracture behavior of unidirectional SiC/SiC composite exposed in air at 823–1673 K

It is known that SiC/SiC composite has high strength and toughness, but is degraded when exposed in air at high temperatures due to the propagation of the crack made by the premature fracture of the SiO₂ layer. It is also known that the fracture morphology of this composite varies from fiber pull-out type to non pull-out type with progressing oxidation. The present work aimed to describe such a behavior with a computer-aided Monte Carlo shear lag simulation method. The experimentally measured variation of strength of the unidirectional composite as a function of thickness of the SiO₂ layer and also as a function of exposure time and temperature, and the experimentally observed variation of fracture morphology with progressing oxidation, could be reproduced satisfactorily by this method.     

Weighted inequalities and applications to best local approximation in Luxemburg norm

In this paper we establish a result about uniformly equivalent norms and the convergence of best approximant pairs on the unitary ball for a family of weighted Luxemburg norms with normalized weight functions depending on ε, when ε→ 0. It is introduced a general concept of Pade approximant and we study its relation with the best local quasi-rational approximant. We characterize the limit of the error for polynomial approximation. We also obtain a new condition over a weight function in order to obtain inequalities in Lp norm, which play an important role in problems of weighted best local Lp approximation in several variables.     

Best approximation by downward sets with applications

We develop a theory of downward sets for a class of normed ordered spaces. We study best approximation in a normed ordered space X by elements of downward sets, and give necessary and sufficient conditions for any element of best approximation by a closed downward subset of X. We also characterize strictly downward subsets of X, and prove that a downward subset of X is strictly downward if and only if each its boundary point is Chebyshev. The results obtained are used for examination of some Chebyshev pairs （W,x）, where ∈ X and W is a closed downward subset of X     

Some new conditions in Fourier analysis and applications

We investigate some conditions in Fourier analysis as a generalization of monotonicity condition. Especially, we give some applications of GBVS and sequences satisfy the condition ΔB1 and ΔB2.     

热动力学的研究 XV.分数级反主尖的热动力学法

根据热动力学基础理论和n级反应通用的势动力学方程,本文建立了各种分数级反应的热动力学研究法.应用M-340计算机编制了研究法基本公式中有关无量纲参数的各种函数表,并深入讨论了有关函数的基本性质及其图象.同时将本文建立的分数级反应研究法应用于整数级反应的热动力学研究,所得结果与文献报道的一、二级反应的无量纲参数法基本公式完全相同,该研究法还可用于判断化学反应的级数.     

乙烯酮光解途径的从头算研究

本文分别考察了C~2~α方式以及C~3-面内弯曲和C~3 一面外弯曲方式下乙烯酮光解脱氢反应(CH~2CO→H~2+C~2O)的状态相关图. 对由此给出的对称性允许的光解脱氢途径进行了从头算研究.发现最具可能的途径是在C~3-面内弯曲方式中^1A″态势能面上进行的绝热光反应,其能垒高度为263.83KJ.mol^-^1.