Covalent Functionalization of Single-Walled Carbon Nanotubes by the Bingel Reaction for Building Charge-Transfer Complexes

Functionalization of nanotubes with donor and acceptor partners by the Bingel reaction leads to the formation of charge-transfer dyads, which can operate in organic photovoltaic devices. In this work, we theoretically examine the mechanism of the Bingel reaction for the (6,5)-chiral, (5,5)-armchair, and (9,0)-zigzag single-walled carbon nanotubes (SWCNTs), and demonstrate that the reaction is regioselective and takes place at the perpendicular...