On accuracy of the 13C NMR chemical shift GIAO calculations of fullerene C 60 derivatives at PBE/3ζ approach

Abstract

The correlation analysis of the calculated by means of GIAO PBE/3ζ method and experimental (2D NMR INADEQUATE) 13C NMR chemical shifts of C 60 derivatives was performed. It was shown that the computational method with sufficient accuracy (r.m.s. ∼ 5 ppm) reproduces the experimental 13C NMR chemical shifts of the sp 2-fullerene carbon atoms uncoupled with the sp 3-fullerene carbons. By quality description the GIAO method in PBE/3ζ approach best reflects the experimental 13C NMR chemical shifts of studied in this work fullerene derivatives such as hydrofullerene C 60H 2, methanofullerenes, fullerene adducts of [2 + 2]- and [2 + 3]-cycloaddition, as well as azaheterofullerene.