1H and 13C NMR chemical shift investigations of hydrogenated small fullerene cages Cn, CnH, CnHn and CnHn+1: n = 20, 40, 58, 60

Abstract

First principle calculations of 1H and 13C NMR chemical shift calculations for un-, mono- and fully-hydrogenated fullerene cages (Cn, CnH, CnHn and CnHn+1, n=20, 40, 58, 60) are investigated using density functional theory with B3LYP exchange-functional and applying basis set 6-31G(d, p). The results demonstrate that the 13C NMR chemical shifts are capable of distinguishing between the un-, mono- and fully-hydrogenated fullerene cages, however the 1H NMR chemical shifts are able to distinct between the three different positions of hydrogen atoms with small fullerene cages: the hydrogen atom located at the center of the fullerene cage, the bonded hydrogen atom to carbon atom and the H2 molecule located outside the fullerene cages. For comparison, our calculated 1H NMR and 13C NMR chemical shift spectra are compared with available experimental results.