Issue 31, 2012

Functionalized fullerenecations {R–C60}+ from a theoretical point of view

Abstract

The first comprehensive theoretical investigation of a series of functionalized fullerene cations, {R–C60}+, where R = H, CH3, CH2Cl, CHCl2, and CCl3, is accomplished. A detailed consideration of conformational energetic profiles of these systems resulted in the structures of most stable conformers that fit all available experimental data. The trends in stability of {R–C60}+ cations as well as transition barriers for migration of alkyl groups over the C60-surface are provided. A thorough study of energetics of {R–C60}+ is augmented by in-depth investigation of their electronic structures and aromaticity. As the final part of this study, the detailed comparison of structures, energetics and properties of {R–C60}+ with those of corannulene cations, {R–hub-C20H10}+, is performed at the same level of theory. The similarities and differences between the surface functionalized ball- and bowl-shaped carbocations are illuminated.

Graphical abstract: Functionalized fullerene cations {R–C60}+ from a theoretical point of view

Supplementary files

Article information

Article type
Paper
Submitted
25 Apr 2012
Accepted
13 Jun 2012
First published
13 Jun 2012

Phys. Chem. Chem. Phys., 2012,14, 10935-10943

Functionalized fullerene cations {R–C60}+ from a theoretical point of view

A. Yu. Rogachev, A. S. Filatov and M. A. Petrukhina, Phys. Chem. Chem. Phys., 2012, 14, 10935 DOI: 10.1039/C2CP41325F

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