C_6NH_6~+Ions as Intermediates in the Reaction between Benzene and N~+ Ions

摘要

The nitrenium ions of formula C_6NH_6~+ arising from the reaction between benzene molecules and atomic nitrogen ions, N~+ (~3P), are studied by means of theoretical methods so that their structures and relative stabilities are investigated. All calculations are carried out by using the DFT hybrid functional B3LYP in conjunction with the split valence 6-31G~* basis set.