화학공학소재연구정보센터
Chemistry Letters, Vol.47, No.4, 514-517, 2018
Theoretical Study on Charge-transfer Excitations of Buckycatcher-Fullerene Complexes
Buckycatcher molecules (BC), bowl-shaped polycyclic hydrocarbons, have attracted attention as a new type of pi conjugated compound. BC molecules with two corannulene subunits can form a complex (BC/C-60) with C-60 because of the pi-pi interaction between the convex surface of the C-60 and the concave faces of corannulene subunits of the BC. We have performed DFT calculations on the structures and excitation spectra of BC and BC/C-60 and found that charge transfer type excitations from BC to C-60 are possible in BC/C-60.