超分子复合物中的非共价相互作用：Corannulene和双凹Buckycatcher的研究
Noncovalent Interactions in Supramolecular Complexes: A Study on Corannulene and the Double Concave Buckycatcher
摘要：
受最近观察到的分子镊子排列中C60和corannulene亚基之间的π-π相互作用的刺激（J. Am. 2007，129，3842），进行密度泛函理论研究以分析各种非共价corannulene络合物的电子结构和性质。理论方法首先适用于corannulene配合物与一系列的基准分子（CH 4，NH 3，和H2O）使用几个新一代的密度泛函。通过计算corannulene复合物的结合能来说明九个密度泛函的性能，表明Zhao和Truhlar的MPWB 1 K和M05-2X泛函提供了与在SCS-MP2水平上获得的能量相似的能量。相比之下，大多数其他流行的密度泛函不能描述这种非共价相互作用或产生纯粹的排斥相互作用。用M05-2X泛函的进一步研究表明，在松弛的分子受体夹几何结构中，C60与corannulene亚基的结合能为-20.67 kcal/mol。计算结果进一步支持了凸富勒烯与两个corannulene亚基凹面之间纯π-π相互作用的实验解释。
英文摘要：
Stimulated by the recent observation of π-π interactions between C60 and corannulene subunits in a molecular tweezer arrangement (J. Am. Chem. Soc. 2007, 129, 3842), a density functional theory study was performed to analyze the electronic structure and properties of various noncovalent corannulene complexes. The theoretical approach is first applied to corannulene complexes with a series of benchmark molecules (CH4, NH3, and H2O) using several new-generation density functionals. The performance of nine density functionals, illustrated by computing binding energies of the corannulene complexes, demonstrates that Zhao and Truhlar's MPWB1K and M05-2X functionals provide energies similar to that obtained at the SCS-MP2 level. In contrast, most of the other popular density functionals fail to describe this noncovalent interaction or yield purely repulsive interactions. Further investigations with the M05-2X functional show that the binding energy of C60 with corannulene subunits in the relaxed molecular receptor clip geometry is -20.67 kcal/mol. The results of this calculation further support the experimental interpretation of pure π-π interactions between a convex fullerene and the concave surfaces of two corannulene subunits.
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