Get access

Effects of the Au(I)–Au(I) closed-shell attraction on the electronic and phosphorescent properties in a series of coordination compounds: A theoretical study

Authors

  • Jesús Muñiz,

    Corresponding author
    1. Cuerpo Académico de Energía y Sustentabilidad, Universidad Politécnica de Chiapas, Calle Eduardo J. Selvas S/N, Col. Magisterial, Tuxtla Gutiérrez, Chiapas, México C.P. 29010
    • Cuerpo Académico de Energía y Sustentabilidad, Universidad Politécnica de Chiapas, Calle Eduardo J. Selvas S/N, Col. Magisterial, Tuxtla Gutiérrez, Chiapas, México C.P. 29010
    Search for more papers by this author
  • Enrique Sansores,

    1. Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México. Apartado Postal 70-360, México DF 04510, México
    Search for more papers by this author
  • J. A. Reyes-nava,

    1. Cuerpo Académico de Energía y Sustentabilidad, Universidad Politécnica de Chiapas, Calle Eduardo J. Selvas S/N, Col. Magisterial, Tuxtla Gutiérrez, Chiapas, México C.P. 29010
    Search for more papers by this author
  • V.-H. Ramos-sanchez,

    1. Cuerpo Académico de Energía y Sustentabilidad, Universidad Politécnica de Chiapas, Calle Eduardo J. Selvas S/N, Col. Magisterial, Tuxtla Gutiérrez, Chiapas, México C.P. 29010
    Search for more papers by this author
  • Alfredo Olea

    1. Cuerpo Académico de Energía y Sustentabilidad, Universidad Politécnica de Chiapas, Calle Eduardo J. Selvas S/N, Col. Magisterial, Tuxtla Gutiérrez, Chiapas, México C.P. 29010
    Search for more papers by this author

Abstract

The Au(I)–Au(I) closed-shell or aurophilic attraction has been the subject of interest in the experimental and theoretical chemistry fields, due to the intriguing properties associated to it. The presence of phosphorescence in “aurophilic” compounds has been addressed to a wide range of applications, but it has not yet been fully understood. A theoretical study on the electronic and phosphorescent properties of the following series of dinuclear gold complexes has been performed: [Au2(dmpm) (i-mnt)] (1), [Au2(μ-Me-TU) (μ-dppm)] (2), and [Au2(μ-G)(μ-dmpe)] (3). Full geometry optimizations at the second-order Møller–Plesset perturbation theory (MP2) were carried out for each of the species. These calculations made evident that, at the ground-state geometry, the Au(I) cations allocated at the center of the ring show a short Au–Au distance below the sum of the van der Waals radii, at the range of the aurophilic attraction. An intermolecular Au(I)–Au(I) closed-shell attraction for a pair of the systems under study is found. This attraction is comparable to that of the hydrogen bonds. The phosphorescent properties experimentally observed for this series were also characterized through ab initio techniques. The obtained results allow to fit reasonably the excitation energies with the experimental data and to identify a correlation between the strength of the Au(I)–Au(I) interaction and the phosphorescent behavior. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2011

Get access to the full text of this article

Ancillary