Investigation of the reaction mechanism of the phenyl azide addition onto armchair (5,5) single wall carbon nanotube: An ONIOM study

چکیده مقاله

The results show that for the 1,3-dipolar cycloaddition of phenyl azide to end and mid-wall of SWCNT, first steps have a concerted mechanism, but in along the paths, they are very different in production of intermediates and products. Also, there is more diversity in intermediates and products for addition of phenyl azide to end-wall than mid-wall of SWCNT and the first step of the phenyl azide addition to circumferential site is more exothermic than that of axial site.