Phenyl Radical, Cation, and Anion. The Triplet-Singlet Gap and Higher Excited States of the Phenyl Cation

摘要

High-level ab initio molecular orbital calculations have been carried out for the phenyl cation (1), the phenyl radical (2), and the phenyl anion (3). Our best estimate for the heat of formation (ΔH_f298) of the phenyl radical is 340 kJ mol~-1, corresponding to 476 kJ mol~-1, for the 298 K C-H bond dissociation energy in benzene.