拓扑指数法用于稀土显色剂和镱的显色反应灵敏度的相关性研究

计算了２０种不对称变色酸双偶膦酸型显色的Ａｍ拓扑指数和分子联接性指数，并将其与镱显色反应灵敏度进行相关性研究，讨论了显色剂结构对拓扑指数及灵敏度的影响     

拓扑指数法研究稀土显色剂结构与钇显色反应灵敏度的关系

本文计算了二十种不对称色酸双偶氮膦酸型显色剂的Am指数, 并将其与钇进行显色反应的灵敏度进行相关性研究, 讨论了显色剂结构对显色反应灵敏度的影响,预报了几种显色剂与钇显色反应的灵敏度, 取得较为满意的结果。     

拓扑指数法研究稀土显色剂结构与铈显色反应对比度的关系

计算了４３种不对称变色酸双偶氮膦酸型显色剂的Ａｍ拓扑指数，并将其与结构选择性因子相结合，用于偶氮类显色剂结构与铈显色反应对比度的相关性研究，讨论了显色剂结构对拓扑指数有译比度的影响。     

Molecular connectivity methods for the characterization of surface energetics of liquids and polymers

In the topological approach to structure-property relationships, the molecular structure is described in terms of appropriate weighted graphs to which suitable topological parameters, usually known as molecular connectivity indices, can be associated. Molecular connectivity indices are here applied to the prediction of surface free energy and Good-van Oss-Chaudhury acid-base components of organic compounds. To this aim, some quantitative structure-property relationships (QSPRs) are determined, involving both topological indices and group indicator variables of the customary functional group theory. The semiempirical models obtained to appear satisfactory and show significant advantages with respect to the models based on the purely functional group approach.     

Am指数的扩展与手性化合物的构效关系研究

构效关系研究中的分子拓扑指数(Am)通常仅代表一个化合物的拓扑特征,所以预测手性化合物活性的能力较差.我们对Am指数进行了扩展,得到eAm指数,并将其应用于手性分子的结构-活性相关研究.结果表明,由手性拓扑指数得到的QSAR模型比传统的拓扑指数有更好的统计和预测手性化合物活性的能力.     

拓扑指数与手性化合物构效关系研究

传统的拓扑指数仅考虑原子间的连接关系,不能区分手性信息．故本研究对Am指数与分子连接性指数进行了扩展,并将其用于3-苯基哌啶类手性化合物的构效关系研究．扩展后的拓扑指数构造的数学模型优于用传统的Am指数与分子连接性指数得到的模型．同时进行了变量的两两相关性测试,结果显示所选3个变量之间的相关性较小．通过交叉验证,证明手性拓扑指数所得到的数学模型是稳定的．并进一步运用人工神经网络,得到了满意的结果．     

QSAR study of catalytic asymmetric reactions with topological indices

The relationships between the e.e.% of product in catalytic asymmetry reaction and the structures of the catalyst and reagents in several asymmetric reactions were studied by using topological indices and their chiral expansions. The general regression method used can be applied to designing or screening a new asymmetric catalyst, predicting catalytic effects, and proving or improving the reaction mechanism supposed.     

手性羟酸和氨基酸类化合物的构效关系研究

构造了用于手性参数衍生的距离矩阵和扩展的距离矩阵, 并且观察了与羟酸类和氨基酸类化合物手性薄层色谱保留指数的相关性, 得到了具有启示性的结果. 引进了扩展的eAm指数和连乘指数, 以及综合运用了三种算法. 所得参数进行了多元回归分析, 得到了单一变量和变量组合的分析结果. 与多元回归分析相比较, 运用人工神经网络法, 使结果得到了较大的改善. 所引进的方法对于化合物构效关系研究具有普遍可用性.     

阳离子表面活性剂存在下锗与2,3,7-三羟基-9-取代萤光酮显色反应的研究

本文研究了八种2,3,7-三羟基-9-取代荧光酮在阳离子表面活性剂存在下与锗的胶束增敏显色反应.发现水杨基萤光酮及邻硝基苯基萤光酮在强酸性介质中可以和溴化十六烷基三甲基铵形成高灵敏的胶束三元配合物.较详细地研究了用邻硝基苯基萤光酮与溴化十六烷基三甲基铵分光光度法测定微量锗的实验条件.并探讨了有关配合物的组成以及胶束增敏反应的机理.此法可不经分离,直接快速测定铅锌矿中的微量锗,结果比较满意.     

Quantum-chemical foundations of the topological substructural molecular design

The topological substructural molecular design (TOPS-MODE) approach is formulated as a tight-binding quantum-chemical method. The approach is based on certain postulates that permit to express any molecular property as a function of the spectral moments of certain types of molecular and environment-dependent energies. We use several empirical potentials to account for these intrinsic and external molecular energies. We prove that any molecular property expressed in terms of a quantitative structure-property and structure-activity relationships (QSPR/QSAR) model developed by using the TOPS-MODE method can be expressed as a bond additivity function. In addition, such a property can also be expressed as a substructural cluster expansion function. The conditions for such bond contributions being transferable are also analyzed here. Several new statistical-mechanical electronic functions are introduced as well as a bond-bond thermal Green's function or a propagator accounting for the electronic hopping between pairs of bonds. All these new concepts are applied to the development and application of a new QSAR model for describing the toxicity of polyhalogenated-dibenzo-1,4-dioxins. The QSAR model obtained displays a significant robustness and predictability. It permits an easy structural interpretation of the structure-activity relationship in terms of bond additivity functions, which display some resemblances with other theoretical parameters obtained from first principle quantum-chemical methods.     

表面活性剂的QSAR/QSPR研究进展*

本文综述了表面活性剂定量结构-活性/性质相关(QSAR/QSPR)研究的最新进展,以及相关结构描述符在表面活性剂QSAR/QSPR研究中的应用.重点介绍了表面活性剂的cmc和表面张力γ与分子结构的定量关系、离子型表面活性剂电荷分布的定量计算及其对胶体结构与性质的影响.对表面活性剂分子结构与活性/性质的定量相关研究的发展趋势进行了展望.     

离子液体的定量结构-性质/活性研究

本文系统介绍了离子液体定量结构-性质/活性相关(QSPR/QSAR)的研究方法和步骤,综述了QSPR/QSAR在离子液体的熔点、有机物在离子液体中的无限稀释活度系数、离子液体的表面张力、离子液体的电导率、有机物在离子液体中的溶解度、离子液体的黏度以及离子液体的生物毒性和降解性等方面的最新研究进展,总结了该方法的优缺点,并对未来的研究趋势进行了展望。