Do Aurophilic Interactions Compete against Hydrogen Bonds? Experimental Evidence and Rationalization based on Ab Initio Calculations.

  1. Codina, A. 1
  2. Fernandez, E.J. 1
  3. Jones, P.G. 3
  4. Laguna, A. 2
  5. López-de-Luzuriaga, J.M. 1
  6. Monge, M. 1
  7. Olmos, M.E. 1
  8. Pérez, J. 1
  9. Rodríguez, M.A. 1
  1. 1 Universidad de La Rioja
    info

    Universidad de La Rioja

    Logroño, España

    ROR https://ror.org/0553yr311

  2. 2 Instituto de Nanociencia y Materiales de Aragón
    info

    Instituto de Nanociencia y Materiales de Aragón

    Zaragoza, España

    ROR https://ror.org/031n2c920

  3. 3 Braunschweig University of Technology
    info

    Braunschweig University of Technology

    Brunswick, Alemania

    ROR https://ror.org/010nsgg66

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Revista:
Journal of the American Chemical Society

ISSN: 0002-7863

Año de publicación: 2002

Volumen: 124

Número: 23

Páginas: 6781-6786

Tipo: Artículo

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DOI: 10.1021/JA025765G PMID: 12047200 SCOPUS: 2-s2.0-0037067064 WoS: WOS:000176059100051 GOOGLE SCHOLAR

Otras publicaciones en: Journal of the American Chemical Society

Repositorio institucional: lock_openAcceso abierto Editor

Resumen

[M(C6F5){N(H)=CPh2}] (M = Ag (1) and Au (2)) complexes have been synthesized and characterized by X-ray diffraction analysis. Complex 1 shows a ladder-type structure in which two [Ag-(C6F5){N(H)=CPh2}] units are linked by a Ag(I)-Ag(I) interaction in an antiparallel disposition. The dimeric units are associated through hydrogen bonds of the type N-H···Fortho. On the other hand, gold(I) complex 2 displays discrete dimers also in an antiparallel conformation in which both Au(I)-Au(I) interactions and N-H···Foho hydrogen bonds appear within the dimeric units. The features of these coexisting interactions have been theoretically studied by ab initio calculations based on four different model systems in order to analyze them separately. The interactions have been analyzed at HF and MP2 levels of theory showing that, in this case, even at larger distances. The Au(I)-Au(I) (I) interaction is stronger than Ag(I)-Ag(I) and that N-H···F hydrogen bonding and Au(I)-Au(I) contacts have a similar strength in the same molecule, which permits a competition between these two structural motifs giving rise to different structural arrangements.