Closed-shell d10-d10 mechanochromic [AuPh(CNPh)]n complex: quantum chemistry electronic and optical properties

Fernando Mendizabal, María Luisa Ceron, Dina Lara, Sebastián Miranda-Rojas

Research output: Contribution to journalArticlepeer-review


The electronic structure, spectroscopic properties, and solid state chemistry of monomer and dimers of [AuPh(CNPh)] complex were studied at post-Hartree-Fock (MP2, SCS-MP2, and CC2) and density functional theory levels. The absorption spectra of these complexes were calculated using single excitation time-dependent (TD) methods at DFT, CC2, and SCS-CC2 levels. The influences of the bulk are accounted for at the PBE-D3 level, incorporating dispersion effects. The calculated values agree with the experimental range, where absorption and emission energies reproduce experimental trends with large Stokes shifts. The aurophilic interaction is identified as a key factor influencing the spectroscopic and structural properties of these complexes. The intermetallic interactions were found as the main factor responsible for MMCT electronic transitions in the models studied.

Original languageEnglish
Pages (from-to)5638-5647
Number of pages10
JournalRSC Advances
Issue number8
Publication statusPublished - 13 Feb 2024

ASJC Scopus subject areas

  • General Chemistry
  • General Chemical Engineering


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