13C NMR fingerprint characterizes long time-scale structure of Sc 3N@C 80 endohedral fullerene

Thomas Heine; Knut Vietze; Gotthard Seifert

doi:10.1002/mrc.1451

¹³C NMR fingerprint characterizes long time-scale structure of Sc ₃N@C ₈₀ endohedral fullerene

Thomas Heine, Knut Vietze, Gotthard Seifert

Department of Chemistry

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

56 Citations (Scopus)

Abstract

¹³C NMR chemical shifts of Sc ₃N@C ₈₀ were computed using quantum Born-Oppenheimer molecular dynamics simulations, followed by DFT-NMR calculations on a large series of snapshots. Whereas calculations of the C ₃ static gas-phase optimized structure fail to reproduce the two-line experimental spectrum, long-time molecular dynamics simulations quantitatively reproduce the experiment.

Original language	English
Pages (from-to)	S199-S201
Journal	Magnetic Resonance in Chemistry
Volume	42
Issue number	SPL.ISS.1
DOIs	https://doi.org/10.1002/mrc.1451
Publication status	Published - 2004 Oct

All Science Journal Classification (ASJC) codes

Chemistry(all)
Materials Science(all)

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10.1002/mrc.1451

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abstract = "13C NMR chemical shifts of Sc 3N@C 80 were computed using quantum Born-Oppenheimer molecular dynamics simulations, followed by DFT-NMR calculations on a large series of snapshots. Whereas calculations of the C 3 static gas-phase optimized structure fail to reproduce the two-line experimental spectrum, long-time molecular dynamics simulations quantitatively reproduce the experiment.",

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N2 - 13C NMR chemical shifts of Sc 3N@C 80 were computed using quantum Born-Oppenheimer molecular dynamics simulations, followed by DFT-NMR calculations on a large series of snapshots. Whereas calculations of the C 3 static gas-phase optimized structure fail to reproduce the two-line experimental spectrum, long-time molecular dynamics simulations quantitatively reproduce the experiment.

AB - 13C NMR chemical shifts of Sc 3N@C 80 were computed using quantum Born-Oppenheimer molecular dynamics simulations, followed by DFT-NMR calculations on a large series of snapshots. Whereas calculations of the C 3 static gas-phase optimized structure fail to reproduce the two-line experimental spectrum, long-time molecular dynamics simulations quantitatively reproduce the experiment.

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¹³C NMR fingerprint characterizes long time-scale structure of Sc ₃N@C ₈₀ endohedral fullerene

Abstract

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