title: Formation and stability of C₆H₃⁺ isomers.
abstract: The stability of the five main isomers of C6H3(+) was investigated using quantum chemical calculations. The cyclic isomers are stabilized by two complementary aromatic effects, first 6-electron π aromaticity, and second a more unusual three-center two-electron σ aromaticity. Two cyclic isomers sit at the bottom of the potential energy surface with energies very close to each other, with a third cyclic isomer slightly higher. The reaction barriers for the interconversion of these isomers, as well as to convert to low-energy linear isomers, are found to be very high with transition states that break both the π and the σ aromaticities. Finally, possibilities for forming the cyclic isomers via association reactions are discussed.
authors.affiliation: Department of Chemistry, University of California , Berkeley, California 94720, United States.
authors.forename: Roberto
authors.initials: R
authors.lastname: Peverati
authors.forename: Partha P
authors.initials: PP
authors.lastname: Bera
authors.forename: Timothy J
authors.initials: TJ
authors.lastname: Lee
authors.forename: Martin
authors.initials: M
authors.lastname: Head-Gordon