Jahn-Teller Effect in Circulenes

Department of Molecular Engineering, Graduate School of Engineering, 

Fitting analytical expressions to calculate Jahn-Teller potentials 253 

ADVANCES IN QUANTUM CHEMISTRY, VOLUME 44 ISSN 0065-3276 DOI 10.1016/S0065-3276(03)44015-X 

Corannulene, C2oH10, dibenzo y/ /, mno] fluoranthene, shown in Fig. 1(a), is a bowl-shaped PAH with 5-fold symmetry [6], and has a one-third skeleton of C60 (see Figs 1(c) and (d)). Recently, convenient synthesis for corannulene [7,8] has been developed. On the other hand, coronene, C24H12, hexabenzobenzene, shown in Fig. 1(b), has a flat structure with a 6-fold symmetry axis. 

The lowest unoccupied molecular orbitals (LUMO) of corannulene are rather low-lying and doubly degenerate as shown in Fig. 2 [10,11], which signifies that 

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