Quantum chemistry simulation of the electronic properties in [Au(NH3)2]NO3 and [Au(NCH)2][AuCl4] extended unsupported complexes

Fernando Mendizabal, Sebastián Miranda-Rojas, Pablo Castro-Latorre

Resultado de la investigación: Contribución a una revistaArtículo


The understanding of closed-shell interactions has become of tremendous relevance in the ever-growing field of supramolecular chemistry. Here, we present a theoretical study in which we characterised the intermolecular interactions between gold-based building blocks, namely ([Au(NH3)2]NO3)n (n = 1,2,4,8) and ([Au(NCH)2][AuCl4])n (n = 1,2). Due to the complex nature of these interactions, several methods were used such as the MP2, CCSD(T), PBE-D3, B3LYP-D3, and CAM-B3LYP-D3 (DFT-D3) levels. In all models were found closed-shell contacts among the gold atoms, interactions that resulted in being consistent with the presence of a high ionic contribution and a dispersion-type interaction. The absorption spectra of these models were calculated by the single excitation time-dependent-DFT (TD-DFT) method and CC2 levels, being the aurophilic interactions mainly responsible for the bands in both types of models. The theoretical models agree with the experimental results.

Idioma originalInglés
PublicaciónMolecular Simulation
EstadoEn prensa - 1 ene 2020

    Huella digital

Áreas temáticas de ASJC Scopus

  • Química (todo)
  • Sistemas de información
  • Modelización y simulación
  • Ingeniería química (todo)
  • Ciencia de los materiales (todo)
  • Física de la materia condensada

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