Electronic structure of sumanene-type Buckycatcher by DFT calculations

[Display omitted] •Buckycatcher (BC) molecule have a bowl-shaped π-conjugated framework.•We compare the intermolecular interactions of sumanene and corannulene BC molecules.•The sumanene BC enhance the charge transfer from BC to C60 by CH–π conjugation. 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.