F-参与下第三主族金属元素十三羟基聚合团簇的配体取代反应研究

项目名称： F-参与下第三主族金属元素十三羟基聚合团簇的配体取代反应研究

项目编号： No.21303021

项目类型： 青年科学基金项目

立项/批准年度： 2014

项目学科： 数理科学和化学

项目作者： 金晓艳

作者单位： 阜阳师范学院

项目金额： 25万元

中文摘要： 由于第三主族元素本身的高极化特性，在水溶液中形成的各种羟基聚合团簇是其存在的重要形态，其中十三羟基聚合团簇以其稳定性以及可作为环境和地学研究的模型化合物而受到更多的关注。配体取代反应是水溶液中该类团簇研究的主要反应，通过水交换反应以及其它简单配体交换反应的研究可了解该类团簇中各位点的反应活性，揭示其下一步反应机理，并可用于探测环境和矿物表界面反应。本项目以F-的参与为前提，采用量子化学模拟和实验相结合，研究十三羟基聚合团簇在这一体系中发生的水交换反应和其它配体交换反应，了解团簇各反应活性位点和相应的动力学机制，并结合实验数据，尝试建立这一系列形态活性与结构之间的构效相关性，这将为探测实验难以研究的环境和矿物表界面反应提供大量的动力学数据，并从分子层面揭示其相关反应机制。

中文关键词： 配体取代反应；十三聚合团簇；氟离子；；

英文摘要： As a result of the high polarization for the third main group metal elements, a variety of hydroxide polynuclear clusters formed in aqueous solution become the important aluminum species. The thirteen hydroxide polynuclear clusters among them are concerned by many researchers due to the stability in solution, which is also regarded as the model compounds for the study on environment and geoscience. The ligand substitution reactions are the key to study the chemistry behaviour of the hydroxide polynuclear clusters in aqueous solution. The reactivity of the different site on the clusters and the further reaction mechanism can be explored by the study on water-exchange reaction and other simple ligand substitution reaction and the environmental and mineral surface and interface reactions can be probed. In this project the quantum chemistry simulation and experiment are employed to study the water-exchange and other ligand substitution reaction in the presence of F- for thirteen hydroxide polynuclear clusters of this group and to understand the reactive sites and corresponding kinetics mechanim. The structure-effect relationship between the reactivity and structure for a series of species may be established according to the combination of experimental data and theoretical computation. A great deal of kinetics datum

英文关键词： the ligand substitution reaction；thirteen hydroxide polynuclear clusters；fluorine ion；；