Abstract
Using density functional theory, two mechanisms of covalent bonding of dapsone onto functionalised carbon nanotubes have been investigated, the first one being direct bonding and the second one being bonding by using coupling agents. In this work, the mechanism of functioning of an important coupling agent (1-[bis(dimethylamino)methylene]-1H-1,2,3-triazolo [4,5-b]pyridinium 3-oxide hexafluorophosphate, N-HATU) has been investigated. The activation energy and activation Gibbs free energy of the two pathways have been calculated and compared with each other. It was found that using the coupling agents will reduce the energy barrier. All of the calculations have been performed in the solution phase (polarised continuum model) using the B3YLP hybrid density functional.