Au(I)...Ag(I) Metallophilic Interactions between Anionic Units: Theoretical Studies on a AuAg4 Square Pyramidal Arrangement

  1. Fernández, E.J. 1
  2. Laguna, A. 2
  3. López-De-Luzuriaga, J.M. 1
  4. Monge, M. 1
  5. Elena Olmos, M. 1
  6. Puelles, R.C. 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

Revista:
Journal of Physical Chemistry B

ISSN: 1520-6106

Año de publicación: 2005

Volumen: 109

Número: 43

Páginas: 20652-20656

Tipo: Artículo

DOI: 10.1021/JP055007N SCOPUS: 2-s2.0-27744488082 WoS: WOS:000232959800084 GOOGLE SCHOLAR

Otras publicaciones en: Journal of Physical Chemistry B

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Resumen

We have studied theoretically the organometallic compound (NBu 4)2[Au(3,5-C6F3Cl2) 2Ag4(CF3CO2)5], whose dianionic part displays a AuAg4 square pyramidal arrangement based on closed-shell Au(I)⋯Ag(I) interactions between two monoanionic fragments. DFT/B3LYP, ab initio Hartree - Fock (HF), and second-order Møller Plesset perturbation theory (MP2) calculations have been carried out for simplified model systems. Model system [AuPh2] -⋯[Ag4(CO2H)5]- (C1) has been chosen from DFT results as an appropriate model for the study of the interactions. The four Au(I)⋯Ag(I) interactions and two additional C⋯Ag(I) interactions are observed when dispersion-type interactions are considered in the level of theory (MP2) displaying a metallophilic attraction between two anionic units. The study of model C2 (similar to C1 but with minimized C⋯Ag(I) interactions) permits the study of the Au(I)⋯Ag(I) interactions separately, which confirms the existence of stabilizing Au(I)⋯Ag(I) interactions around 13 kJ·mol-1 each. © 2005 American Chemical Society.