화학공학소재연구정보센터
Chemical Physics Letters, Vol.316, No.5-6, 373-380, 2000
Modelling the C-13 NMR chemical shifts of C-84 fullerenes
Simulations of C-13 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 C-84 are evaluated and compared with recent experimental work.