13C NMR Patterns of Odd-Numbered C119 Fullerenes

T. Heine, F. Zerbetto, G. Seifert, P. W. Fowler

Research output: Contribution to journalArticle

Abstract

13C NMR chemical shifts and relative energies of eight C119 isomers are calculated within the density-functional-based tight-binding (DFTB) and the IGLO-DFTB (individual gauge for local orbitals) models. The calculated 13C NMR pattern of one C2 isomer differs considerably from those of other candidates and has a close match with the spectrum of the experimental species. This isomer has also the lowest energy of those studied.

Original languageEnglish
Pages (from-to)X-3868
JournalJournal of Physical Chemistry A
Volume104
Issue number17
DOIs
Publication statusPublished - 2000 May 4

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry

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