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在M06-2X/6-31+G(d,p)计算水平上,对杯[4]吡咯(CP)与3种不同构型的含氧阴离子OH-(C(v)、NO3-(D3h)、ClO4-(Td)形成的组装体系进行了理论研究。比较了各体系的构型、结合能、自然键轨道(NBO),利用多功能波函数软件Multiwfn对相互作用力等进行可视化分析。结果发现,无论主-客体的组装计量比是1∶1还是2∶1,阴离子的构型直接影响组装体系的构型。阴离子空间构型越大、整体电负性越强,越倾向于2∶1复合体系。考虑到杯[4]吡咯是典型的离子对受体,本文还研究了主体与NH4+-阴离子的离子对体系的相互作用。在离子对的组装过程中,由于阴、阳离子间的作用占据了主导,从而减弱了阴离子与主体间氢键作用,无论阴离子构型如何,主体与离子对的组装都倾向于1∶1的作用体系。本文结果对深入理解杯吡咯类受体的离子识别作用本质,拓展该类超分子主体的应用范围具有重要的理论意义。
At the level of M06-2X / 6-31 + G (d, p), the activity of calix [4] pyrrole (CP) and three different oxyanion OH- (C ), ClO4- (Td) were studied systematically, the structures, binding energies and natural bond orbital (NBO) of each system were compared and the interaction forces were visualized by multiwfn software. The results showed that the configuration of anions directly affects the configuration of the assembled system, regardless of whether the host-guest assembly ratio is 1: 1 or 2: 1. The larger the anionic configuration, the stronger the overall electronegativity and the more inclined to 2 Considering that calix [4] pyrrole is a typical ion-pair acceptor, we also study the interaction between host and NH4 + -ion ion on the system.In the process of ion pair assembly, Dominated the action, thus weakening the hydrogen bond between the anion and the host role, regardless of the anion configuration, the main body and the ion pair assembly tend to 1: 1 system of action.This paper is to understand the in-depth understanding of the cup-pyrrole receptor The nature of the role of ion recognition, to expand the application of this type of supramolecular main body has an important rationale Meaning.