The Buckycatcher (BC) molecule is a new π-conjugated compound with a bowl-shaped π-conjugated framework that includes partial structures of fullerene molecules such as corannulene and sumanene molecules. We performed DFT calculations on the ground and excited states of a clip-shaped BC molecule in which two sumanene molecules are linked, and of a sumanene-BC–C₆₀ complex, and investigated their structures and the charge transfer in the complex. Compared with a corannulene molecular complex, the sumanene molecular complex exhibits an enhanced charge transfer from BC to C₆₀ by CH–π conjugation.

中文翻译：

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Sumanene型Buckycatcher电子结构的DFT计算。

Buckycatcher（BC）分子是一种具有碗形π共轭骨架的新型π共轭化合物，该骨架包括富勒烯分子（例如，环戊二烯和苏二烯分子）的部分结构。我们对其中两个苏南烯分子连接的夹子形BC分子和sumanene-BC-C _60配合物的基态和激发态进行了DFT计算，并研究了它们的结构和配合物中的电荷转移。与Corannulene分子配合物相比，the烯分子配合物通过CH-π共轭显示出从BC到C ₆₀的增强电荷转移。