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Theoretical Chemistry Accounts

, Volume 129, Issue 3–5, pp 593–602 | Cite as

Basicity of bisperhalophenyl aurates toward closed-shell metal ions: metallophilicity and additional interactions

  • José M. López-de-LuzuriagaEmail author
  • Miguel MongeEmail author
  • M. Elena Olmos
  • María Rodríguez-Castillo
  • Antonio Laguna
  • Fernando Mendizabal
Regular Article

Abstract

The interaction of bisperhalophenyl aurates [AuR2] (R = C6F5, C6F3Cl2, and C6Cl5) with the closed-shell Ag+, Cu+, and Tl+ ions has been studied theoretically and compared with the experimentally known X-ray diffraction crystal structures. Initially, the aurates have been fully optimized at MP2 level of theory in a D 2h symmetry. The analysis of the basicity of the three aurates [AuR2] (R = C6F5, C6F3Cl2 and C6Cl5) against Ag+ ions in a C 2v symmetry has been calculated in point-by-point bsse-corrected interaction energy analysis at HF and MP2 levels of theory. Taking into account the experimental observation of additional interactions between the heterometals and C ipso atoms at the perhalophenyl rings or halogen atoms at the ortho position of the perhalophenyl rings, dinuclear models of the type [AuR2]···Ag+ (R = C6Cl5, and C6F5); [AuR2]···Cu+ (R = C6F5, and C6Cl5) and [AuR2]···Tl+ (R = C6F5, and C6Cl5) with a C 2v , C 2 , and C s symmetries have been optimized at DFT-B3LYP level. The interaction energies have been computed through bsse-corrected single point HF and MP2 calculations. The energy stabilization provided and the heterometal preference have been analyzed and compared with the experimental results.

Keywords

Gold Silver Copper Thallium Metal–metal interactions 

Notes

Acknowledgments

The D.G.I.(MEC)/FEDER (CTQ2010-20500-C02-02), European Commission, POCTEFA (MET-NANO EFA 17/08) and CSIC-U. de Chile 02/09-10 projects are acknowledged. We also thank to the Centro de Computación de Galicia (CESGA) for computational resources.

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Copyright information

© Springer-Verlag 2011

Authors and Affiliations

  • José M. López-de-Luzuriaga
    • 1
    Email author
  • Miguel Monge
    • 1
    Email author
  • M. Elena Olmos
    • 1
  • María Rodríguez-Castillo
    • 1
  • Antonio Laguna
    • 2
  • Fernando Mendizabal
    • 3
  1. 1.Departamento de Química, Grupo de Síntesis Química de La Rioja, UA-CSICUniversidad de La RiojaLogroñoSpain
  2. 2.Departamento de Química Inorgánica, Instituto de Ciencia de Materiales de AragónUniversidad de Zaragoza-CSICZaragozaSpain
  3. 3.Departamento de Química, Facultad de CienciasUniversidad de Chile, CasillaSantiagoChile

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