Accurate calculation of chemical shifts in highly dynamic H 2@C60 through an integrated quantum mechanics/molecular dynamics scheme

  1. Jiménez-Osés, G. 3
  2. García, J.I. 2
  3. Corzana, F. 1
  4. Elguero, J. 4
  1. 1 Universidad de La Rioja
    info

    Universidad de La Rioja

    Logroño, España

    ROR https://ror.org/0553yr311

  2. 2 Universidad de Zaragoza
    info

    Universidad de Zaragoza

    Zaragoza, España

    ROR https://ror.org/012a91z28

  3. 3 University of California Los Angeles
    info

    University of California Los Angeles

    Los Ángeles, Estados Unidos

    ROR https://ror.org/046rm7j60

  4. 4 Instituto de Química Médica
    info

    Instituto de Química Médica

    Madrid, España

    ROR https://ror.org/02vznxv75

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Revista:
Organic Letters

ISSN: 1523-7060

Año de publicación: 2011

Volumen: 13

Número: 10

Páginas: 2528-2531

Tipo: Artículo

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DOI: 10.1021/OL2004116 PMID: 21517085 SCOPUS: 2-s2.0-79956106721 WoS: WOS:000290465800005 GOOGLE SCHOLAR

Otras publicaciones en: Organic Letters

Resumen

A new protocol combining classical MD simulations and DFT calculations is presented to accurately estimate the 1H NMR chemical shifts of highly mobile guest-host systems and their thermal dependence. This strategy has been successfully applied for the hydrogen molecule trapped into C 60 fullerene, an unresolved and challenging prototypical case for which experimental values have never been reproduced. The dependence of the final values on the theoretical method and their implications to avoid over interpretation of the obtained results are carefully described. © 2011 American Chemical Society.