Modeling 21Ne NMR parameters for carbon nanosystems.

The potential of nuclear magnetic resonance (NMR) technique in probing the structure of porous systems including carbon nanostructures filled with inert gases is analysed theoretically using accurate calculations of neon ((21) Ne) nuclear magnetic shieldings. The CBS estimates of (21) Ne NMR parameters were performed for single atom, its dimer and neon interacting with acetylene, ethylene and 1,3-cyclopentadiene. Several levels of theory including restricted Hartree-Fock (RHF), Møller-Plesset perturbation theory to the second order (MP2), density functional theory (DFT) with van Voorhis and Scuseria's t-dependent gradient-corrected correlation functional (VSXC), coupled cluster with single and doubles excitations (CCSD), with single, doubles and triples included in a perturbative way (CCSD(T)) and single, doubles and tripes excitations (CCSDT) combined with polarization-consistent aug-pcS-n series of basis sets were employed. The impact of neon confinement inside selected fullerene cages used as an NMR probe was studied at the RHF/pcS-2 level of theory. A sensitivity of neon probe to the proximity of multiple CC bonds in C2 H2 , C2 H4 , C5 H6 and inside C28 , C30 , C32 , C34 and C60 fullerenes was predicted from (21) Ne NMR parameters' changes. Copyright © 2013 John Wiley & Sons, Ltd.