Cationic Gold(I) Diarylallenylidene Complexes: Bonding Features and Ligand Effects

Diego Sorbelli, Laura Nunes dos Santos Comprido, Gerald Knizia, A. Stephen K. Hashmi, Leonardo Belpassi, Paola Belanzoni, Johannes E.M.N. Klein

Research output: Contribution to journalArticlepeer-review

11 Scopus citations


Using computational approaches, we qualitatively and quantitatively assess the bonding components of a series of experimentally characterized Au(I) diarylallenylidene complexes (N.Kim, R.A.Widenhoefer, Angew. Chem. Int. Ed. 2018, 57, 4722–4726). Our results clearly demonstrate that Au(I) engages only weakly in π-backbonding, which is, however, a tunable bonding component. Computationally identified trends in bonding are clearly correlated with the substitution patterns of the aryl substituents in the Au(I) diarylallenylidene complexes and good agreement is found with the previously reported experimental data, such as IR spectra, 13C NMR chemical shifts and rates of decomposition together with their corresponding barrier heights, further substantiating the computational findings. The description of the bonding patterns in these complexes allow predictions of their spectroscopic features, their reactivity and stability.

Original languageEnglish (US)
Pages (from-to)1671-1679
Number of pages9
Issue number13
StatePublished - Jul 2 2019

All Science Journal Classification (ASJC) codes

  • Atomic and Molecular Physics, and Optics
  • Physical and Theoretical Chemistry


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