Simulations of 13C NMR shielding constants for fullerenes, based on the density-functional based tight-binding (DFTB) and individual gauge for local orbitals (IGLO) methods, are presented. This IGLO-DFTB model incorporates a correction scheme for the energies of the virtual states together with one empirical scaling factor. The IGLO-DFTB chemical shifts for a large test set of fullerenes are well correlated with those from ab initio calculations. Chemical shifts of the 24 isolated-pentagon isomers C84 are evaluated and compared with recent experimental work.
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry