中文摘要：

采用密度泛函理论（DFT）量子化学计算方法对铝-8-羟基喹啉配合物（Al-8-Hq）的静态结构以及水交换反应进行了研究,系统地开展了以下工作：（1）采用GP-PCM（气相模型并考虑本体溶剂效应）在B3LYP6-311＋G（d,p）水平优化了Al-8-Hq溶液中可能存在的8种构型,获得了相应的静态结构参数、NPA电荷和能量;（2）采用GIAO方法在HF 6-311＋G（d,p）水平下计算了1∶3配合物的27Al NMR化学位移,结果表明采用HF的GP-PCM模型化学位移计算值与实验值一致;（3）通过模拟1∶1/1∶2配合物8个不同位点的动态水交换反应,探讨了水交换反应机制并预测了水交换反应速率.本研究有助于从原子层面加深对Al-8-Hq配合物形态结构以及水交换反应动力学过程的理解和认识.

英文摘要：

The static structural characteristics and the water exchange reaction for the complexes of aluminum with 8-hydroxyquinoline（ Al-8-Hq） were performed using density functional theory（ DFT） quantum chemistry calculation method. Systematic and comprehensive studies were conducted in this work：（ 1） Eight possible configurations for the Al-8-Hq complexes were optimized to obtain their structural parameters,NPA charges and energies at B3 LYP 6-311 ＋ G（ d,p） level based on gas phase-polarizable continuum model（ GP-PCM）;（ 2） The27 Al NMR chemical shifts were calculated using the GIAO method at the HF / 6-311＋G（ d,p） level for Alq3（ 1∶3 complexes）.The theoretical calculations agreed with the experimental data from literatures;（ 3） By simulating dynamic water exchange reactions of 1∶ 1 and 1∶ 2 Al-8-Hq complexes for eight different sites,the water exchange mechanism was discussed and the logarithm of the water-exchange rate constants（ lgkex） of Al-8-Hq complexes were predicted. This work can promote our understanding for the speciation of Al-8-Hq complexes as well as their micro-dynamic water exchange reaction mechanisms.