Functionalized corannulene cations: a detailed theoretical survey

Literature Information

Publication Date 2012-01-12
DOI 10.1039/C2CP23442D
Impact Factor 3.676
Authors

Andrey Yu. Rogachev, Alexander S. Filatov, Alexander V. Zabula, Marina A. Petrukhina


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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.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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