The nitrene cycloaddition on the sidewall of armchair single-walled carbon nanotubes

Abstract The calculations based on AM1 and PM3 methods suggest that the cycloaddition between the nitrene (HN:) group and (5,5) armchair single-walled carbon nanotube (ASWCNT) produces four isomers, and their thermodynamic stability can be described as follows, V-open >V-closed >S-open >S-closed. The kinetic analysis, however, suggests that the predominant forms are S-open and V-open in the mixture of HN