Functionalized corannulene cations: a detailed theoretical survey.

The first theoretical investigation of a series of surface-decorated corannulene cations, {R-C(20)H(10)}(+), where R = H, CH(3), CH(2)Cl, CHCl(2), and CCl(3), is accomplished. Three possible isomers of {R-C(20)H(10)}(+) such as hub-, rim-, and spoke-functionalized corannulene derivatives are considered and compared. The trends in their stability and transition barriers are provided. A detailed study of energetics of {R-C(20)H(10)}(+) is complemented by in-depth investigation of their electronic structures and aromaticity.