The confined space inside carbon nanotubes can dictate the stereo- and regioselectivity of Diels–Alder reactions

Abstract

Chemical reactions inside carbon nanotubes can yield unusual outcomes. Molecular dynamics simulations show that within the confined space of carbon nanotubes, the 1,4-exo adduct of a Diels–Alder cycloaddition may be produced instead of the 9,10-adduct, which is favoured in bulk. The likely product is highly dependent on the nanotube radius and reactant size.