Closed-shell d10-d10 in [AuCl(CNR)]n and [AuCl(CO)]n (n = 1, 2; R =-H,-CH3,-Cy) complexes: Quantum chemistry study of their electronic and optical properties

Fernando Mendizabal, Sebastian Miranda-Rojas

Research output: Contribution to journalArticlepeer-review

Abstract

The electronic structure and spectroscopic properties of [AuCl(CNR)] and [AuCl(CO)] (R =-H,-CH3,-Cy) complexes with d10-d10type interactions were studied at the post-Hartree-Fock (MP2, SCS-MP2, CCSD(T)) and density functional theory levels. It was found that the nature of the intermetal interactions is consistent with the presence of an electrostatic (dipole-dipole) contribution and a dispersion-type interaction. The absorption spectra of these complexes were calculated using the single excitation time-dependent (TD) method at the DFT and SCS-CC2 levels. The calculated values are in agreement with the experimental range, where the absorption and emission energies reproduce the experimental trends, with large Stokes shifts. According to this, intermetallic interactions were found to be mainly responsible for the metal-metal charge transfer (MMCT) electronic transitions among the models studied.

Original languageEnglish
Pages (from-to)7516-7528
Number of pages13
JournalRSC Advances
Volume12
Issue number12
DOIs
Publication statusPublished - 7 Mar 2022

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)

Fingerprint

Dive into the research topics of 'Closed-shell d10-d10 in [AuCl(CNR)]n and [AuCl(CO)]n (n = 1, 2; R =-H,-CH3,-Cy) complexes: Quantum chemistry study of their electronic and optical properties'. Together they form a unique fingerprint.

Cite this