Modelling the 13C NMR chemical shifts of C84 fullerenes
作者： T Heine , M Bühl , PW Fowler , G Seifert , None
DOI: 10.1016/S0009-2614(99)01296-8
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摘要: Abstract Simulations of 13 C NMR shielding constants for fullerenes, based on the density-functional tight-binding (DFTB) and individual gauge local orbitals (IGLO) methods, are presented. This IGLO–DFTB model incorporates a correction scheme energies virtual states together with one empirical scaling factor. The chemical shifts large test set fullerenes well correlated those from ab initio calculations. Chemical 24 isolated-pentagon isomers C84 evaluated compared recent experimental work.
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