title: Carbon nanotube inner phase chemistry: the Cl- exchange SN2 reaction.
abstract: Density functional calculations have been carried out to investigate the nature of the inner phase of a (6,6) carbon nanotube, using the Cl(-) exchange S(N)2 reaction as an indicator. Inside the carbon nanotube the classical barrier height increases by 6.6 kcal/mol due to the nanotube polarizability. This suggests that the inner phase environment can be considered a form of solid solvation, offering the possibility of obtaining altered guest properties and reactivity through dielectric stabilization.
authors.affiliation: Department of Chemistry, Indiana University, Bloomington, IN 47405-7102, USA.
authors.forename: Mathew D
authors.initials: MD
authors.lastname: Halls
authors.forename: Krishnan
authors.initials: K
authors.lastname: Raghavachari