13C NMR Patterns of Odd-Numbered C119 Fullerenes

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

doi:10.1021/jp9940349

¹³C NMR Patterns of Odd-Numbered C₁₁₉ Fullerenes

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

Department of Chemistry

Research output: Contribution to journal › Article › peer-review

12 Citations (Scopus)

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 language	English
Pages (from-to)	3865-3868
Number of pages	4
Journal	Journal of Physical Chemistry A
Volume	104
Issue number	17
DOIs	https://doi.org/10.1021/jp9940349
Publication status	Published - 2000 May 4

All Science Journal Classification (ASJC) codes

Physical and Theoretical Chemistry

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10.1021/jp9940349

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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.",

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AU - Heine, T.

AU - Zerbetto, F.

AU - Seifert, G.

AU - Fowler, P. W.

PY - 2000/5/4

Y1 - 2000/5/4

N2 - 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.

AB - 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.

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¹³C NMR Patterns of Odd-Numbered C₁₁₉ Fullerenes

Abstract

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