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

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3 Citations (Scopus)


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.

Original languageEnglish
Pages (from-to)521-529
Number of pages9
JournalMolecular Simulation
Issue number7
Publication statusAccepted/In press - 1 Jan 2020


  • Aurophilic
  • DFT-D3
  • dispersion
  • post Hartree–Fock
  • TD-DFT

ASJC Scopus subject areas

  • Chemistry(all)
  • Information Systems
  • Modelling and Simulation
  • Chemical Engineering(all)
  • Materials Science(all)
  • Condensed Matter Physics


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