“平面型”十三聚合铝形态水交换反应的密度泛函研究

Density functional theory study for exploring the water-exchange reactions of Flat aluminum tridecamers

采用密度泛函DFT量子化学计算,初步探讨了"平面型"十三聚合铝(F-Al13)的水交换反应.在B3LYP/6-31G水平下模拟了气相体系中全水合F-Al1153+与脱质子形态(F-Al913+和F-Al313+)中η-OH2(1)键合水位点的水交换反应;比较了F-Al13和K-Al13两种不同十三聚合铝形态的水交换反应特点;讨论了不同铝形态(二聚铝Al2、三聚铝Al3、Al6六元环以及Al7Anderson内核等)水交换反应研究对于阐明F-Al13形成机制的重要意义.

Density functional theory （DFT） has been employed to explore the water-exchange reactions of Flat aluminum tridecamer （F-AlI3） at B3LYP/6-31G level in gas phase system （GP）. The water-exchange reactions of the fully protonated F-All3^15＋ and deprotonated F-Al13 （ F-AI^93＋ and F-AI13^3＋ ） forms are modeled and the corresponding activation mechanisms for η-OH2 （1） coordinated H20 site are proposed. The characteristics of water-exchange reactions are compared between the two typical polymeric aluminum tridecamers F-All3 species （A12, A13 and K-Al13 （ Keggin Al13 ）. The significance of water-exchange reactions of various A1 , A16 and A17 Anderson core ） to the formation mechanism of F-AI13 is discussed