Theoretical evidence for a two-step mechanism in the functionalization single-walled carbon nanotube by aryl diazonium salts: Comparing effect of different substituent group

The reaction of carbon nanotube with 4-chlorobenzene diazonium was studied by the ONIOM (B3LYP:UAM1) method. The results indicate that the reaction of carbon nanotube and 4-chlorobenzene diazonium occurs via a two-stepwise mechanism, a chemical adsorption step and a covalent bond forming step, and the latter is the rate-determining step. The studies of substituent effect on benzene diazonium suggest that the stronger electron-releasing ability of the substituting group on phenyl is, the higher energy barrier of this reaction is.