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.
Institut für Anorganische und Angewandte Chemie, Universität Hamburg, 20146 Hamburg, Germany. andrey.rogachev@gmail.com
Andrey Yu
AY
Rogachev
Alexander S
AS
Filatov
Alexander V
AV
Zabula
Marina A
MA
Petrukhina
D002412:Cations / Q000737:chemistry; D015394:Molecular Structure; D011084:Polycyclic Aromatic Hydrocarbons / Q000737:chemistry*; D011789:Quantum Theory
D002412:Cations; D011084:Polycyclic Aromatic Hydrocarbons; C434863:corannulene