Functionalized corannulene cations: a detailed theoretical survey

Abstract

The first theoretical investigation of a series of surface-decorated corannulene cations, {R-C₂₀H₁₀}⁺, where R = H, CH₃, CH₂Cl, CHCl₂, and CCl₃, is accomplished. Three possible isomers of {R-C₂₀H₁₀}⁺ 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-C₂₀H₁₀}⁺ is complemented by in-depth investigation of their electronic structures and aromaticity.