title: 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.
authors.affiliation: School of Chemistry and Biochemistry, The University of Western Australia, WA 6009, Australia.
authors.forename: Nicole M
authors.initials: NM
authors.lastname: Smith
authors.forename: K Swaminathan
authors.initials: KS
authors.lastname: Iyer
authors.forename: Ben
authors.initials: B
authors.lastname: Corry
mesh_terms: D008958:Models, Molecular; D056004:Molecular Dynamics Simulation; D037742:Nanotubes, Carbon / Q000737:chemistry*; D013237:Stereoisomerism
chemical_list: D037742:Nanotubes, Carbon