The strong binding in the (5,5)@[6]CPPA complex involves both medium-range dispersion-like attraction and orbital overlap.Note that even though the overlap is small in the (4,4)@-[6]CPPA complex,the interaction energy in (4,4)@[6]CPPA is almost comparable to that in C60@[6]CPPA.
(5,5)@[6]CPPA络合物的强劲结合力涉及中程分散式的吸力与轨道重叠.值得注意的是,虽然(4,4)@-[6]CPPA络合物的重叠很小,但其相互作用能量几乎相当于C60@[6]CPPA.络合物的重叠.
In summary,the supramolecular interactions in a hydrocarbon nanoring host,[6]CPPA,have been shown with recently developed density functionals to be very strong and size-selective.The density functional results in the present study are in agreement with experiments and a previous ab initio study for HMB@[6]CPPA,which,along with validation studies in Supporting Information,lends credibility to the predictions for larger complexes for which ab initio calculations are prohibitively resource consuming.
归纳起来,通过以最近开发的密度泛函显示,[6]CPPA在碳氢化合物纳米环主体里的超分子相互作用十分强劲,而且可作体积选择.目前研究的密度泛函结果与HMB@[6]CPPA的实验及之前的一项从头计算研究结果一致；对于那些需要耗费大量资源的从头计算来预测的较大型络合物,本密度泛函的预测结果可信度随着Supporting Information的验证研究而增强.
We also calculated the interaction strengths of two supramolecules where the guest molecules are fullerenes and in three supramolecules where guest molecules are truncated nanotubes.The size selectivity in the supramolecular complexes in which truncated nanotubes act as guest molecules results from the combined effect of dispersion like attractive forces and ð-electron overlap between the guest and host.Such overlap would be expected to enhance interfacial electronic charge transport.34-36 The ability of new density functionals to analyze and accurately model attractive interactions due to medium-range correlation energy opens new possibilities for computer-aided supramolecular design.
我们对客体分子属于富勒烯的两个超分子的相互作用力度进行计算,同时也计算三个超分子其客体分子是属于截断的纳米管.以截断纳米管作为其客体分子的超分子络合物的体积选择性是来自主体与客体之间的分散式吸引力和ð-电子重叠的混合效应结果.这种重叠有望增强界面的电子电荷传输.34,36.这种能够分析与仿制中程相关能量形成的吸力相互作用的新密度泛函,为计算机辅助的超分子设计带来了新的可能性.
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