Lindqvist型多酸亚胺衍生物的理论研究及设计

Theoretically study and design on organoimido-substituted hexamolybdates

多金属氧酸盐的修饰化学是近年发展起来的一个热点研究领域,其中多酸的亚胺化是一种非常有效的使多酸有机官能化的方法.有机胺能够将其π电子扩展到无机框架,产生较强的d-π相互作用,从而多金属氧酸盐有机胺衍生物和远程有机官能团可以作为构筑单元构建更为复杂的多金属氧酸盐-有机杂化材料.本文综述了作者研究小组运用密度泛函理论方法研究系列Lindqvist型多酸亚胺衍生物的稳定性、成键特征和非线性光学性质,深入探讨该类有机-无机杂化衍生物非线性光学性质的起源.

The modification of polyoxometalates（POMs） is an attractive research field,which is developed in recent years.Numerous novel POM functional materials have been synthesized.Among them,the POMs with covalently bonded organoimido generate new multifunctional hybrid materials.The organoimido derivatives of POMs have been drawing increasing attention in that the strong d-π interaction between the organic delocalized π electrons and the cluster d electrons may result in fascinating synergistic effects.Thus,the organoimido derivatives of POMs and organic functionals can act effective building blocks for generating complicated POMs-organic hybrid materials.The stability,bonding character,and nonlinear optical（NLO） properties,as well as the origin of NLO on series of organoimido-substituted hexamolybdates,which were studied by using density functional theory（DFT） methods,are summarized in this paper.