Modelling the 13C NMR chemical shifts of C84 fullerenes

T. Heine, M. Bühl, P. W. Fowler, G. Seifert

Research output: Contribution to journalArticle

24 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)373-380
Number of pages8
JournalChemical Physics Letters
Volume316
Issue number5-6
DOIs
Publication statusPublished - 2000 Jan 21

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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