NMR chemical shifts of molecules encapsulated in single walled carbon nanotubes.
We present density functional theory calculations of the nuclear magnetic resonance spectroscopy of molecules encapsulated within single walled carbon nanotubes. Ring currents in the nanotube induce shifts in the chemical shift of the nuclei comprising the encapsulated molecule. These changes in the chemical shifts are shown to have characteristic dependence on the chirality of the surrounding nanotubes.
Besley
Nicholas A
NA
School of Chemistry, University of Nottingham, University Park, Nottingham, UK. nick.besley@nottingham.ac.uk
Noble
Adam
A