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

55 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)

Access to Document

10.1002/mrc.1451

Fingerprint Dive into the research topics of '13C NMR fingerprint characterizes long time-scale structure of Sc 3N@C 80 endohedral fullerene'. Together they form a unique fingerprint.

Cite this

@article{f8ac62a208fd424c88459e026d348310,

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

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.",

author = "Thomas Heine and Knut Vietze and Gotthard Seifert",

year = "2004",

month = oct,

doi = "10.1002/mrc.1451",

language = "English",

volume = "42",

pages = "S199--S201",

journal = "Magnetic Resonance in Chemistry",

issn = "0749-1581",

publisher = "John Wiley and Sons Ltd",

number = "SPL.ISS.1",

}

TY - JOUR

T1 - 13C NMR fingerprint characterizes long time-scale structure of Sc 3N@C 80 endohedral fullerene

AU - Heine, Thomas

AU - Vietze, Knut

AU - Seifert, Gotthard

PY - 2004/10

Y1 - 2004/10

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.

UR - http://www.scopus.com/inward/record.url?scp=16244387093&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=16244387093&partnerID=8YFLogxK

U2 - 10.1002/mrc.1451

DO - 10.1002/mrc.1451

M3 - Article

AN - SCOPUS:16244387093

VL - 42

SP - S199-S201

JO - Magnetic Resonance in Chemistry

JF - Magnetic Resonance in Chemistry

SN - 0749-1581

IS - SPL.ISS.1

ER -

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

Abstract

All Science Journal Classification (ASJC) codes

Access to Document

Other files and links

Fingerprint Dive into the research topics of '<sup>13</sup>C NMR fingerprint characterizes long time-scale structure of Sc <sub>3</sub>N@C <sub>80</sub> endohedral fullerene'. Together they form a unique fingerprint.

Cite this