Modelling the 13C NMR chemical shifts of C84 fullerenes
2000; Elsevier BV; Volume: 316; Issue: 5-6 Linguagem: Inglês
10.1016/s0009-2614(99)01296-8
ISSN1873-4448
AutoresThomas Heine, Michæl Bühl, Patrick W. Fowler, Gotthard Seifert,
Tópico(s)Synthesis and Properties of Aromatic Compounds
ResumoSimulations 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.
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