화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.118, No.43, 10109-10116, 2014
Formation and Stability of C6H3+ Isomers
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 p aromaticity, and second a more unusual three-center two-electron s 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 p and the s aromaticities. Finally, possibilities for forming the cyclic isomers via association reactions are discussed.