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<ASWCNT isomers. The cycloaddition reactivity of nitrene on ASWCNTs is predicted to decrease with the diameter enlarging for both thermodynamic and kinetic reasons. When the diameter of ASWCNT increases gradually, the percentage of its S-closed and V-closed isomers becomes greater in the mixtures, and thus the breaking of C–C bond is predicted to be more difficult when being attacked by the HN: group accordingly. In addition, all the calculations in this paper demonstrate that the AM1 and PM3 methods give similar results when investigating the properties of HN<ASWCNT isomers. [Copyright &y& Elsevier]