Literature DB >> 15366054

13C NMR fingerprint characterizes long time-scale structure of Sc3N@C80 endohedral fullerene.

Thomas Heine1, Knut Vietze, Gotthard Seifert.   

Abstract

(13)C NMR chemical shifts of Sc(3)N@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. Copyright 2004 John Wiley & Sons, Ltd.

Entities:  

Year:  2004        PMID： 15366054     DOI： 10.1002/mrc.1451

Source DB:  PubMed          Journal:  Magn Reson Chem        ISSN： 0749-1581            Impact factor:   2.447


  4 in total

1.  Dynamic motion of La atom inside the C₇₄ (D₃h) cage: a relativistic DFT study.

Authors:  Dongxu Tian; Suzhen Ren; Ce Hao
Journal:  J Mol Model       Date:  2012-12-29       Impact factor: 1.810

2.  The dynamic motion of a M (M = Ca, Yb) atom inside the C₇₄ (D₃h) cage: a relativistic DFT study.

Authors:  Wei Zheng; Suzhen Ren; Dongxu Tian; Ce Hao
Journal:  J Mol Model       Date:  2013-08-14       Impact factor: 1.810

3.  Single-Molecule Magnets DyM2 N@C80 and Dy2 MN@C80 (M=Sc, Lu): The Impact of Diamagnetic Metals on Dy3+ Magnetic Anisotropy, Dy⋅⋅⋅Dy Coupling, and Mixing of Molecular and Lattice Vibrations.

Authors:  Lukas Spree; Christin Schlesier; Aram Kostanyan; Rasmus Westerström; Thomas Greber; Bernd Büchner; Stanislav M Avdoshenko; Alexey A Popov
Journal:  Chemistry       Date:  2020-02-06       Impact factor: 5.236

4.  Stability computations for isomers of La@C(n) (n = 72, 74, 76).

Authors:  Zdeněk Slanina; Filip Uhlík; Shyi-Long Lee; Ludwik Adamowicz; Takeshi Akasaka; Shigeru Nagase
Journal:  Molecules       Date:  2012-11-05       Impact factor: 4.411
  4 in total

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