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 journalArticle

3 Citations (Scopus)

Abstract

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
JournalChemPhysChem
Volume20
Issue number13
DOIs
StatePublished - Jul 2 2019

Fingerprint

Gold
gold
Ligands
ligands
Chemical shift
chemical equilibrium
Substitution reactions
reactivity
Nuclear magnetic resonance
substitutes
Decomposition
trends
decomposition
nuclear magnetic resonance
predictions

All Science Journal Classification (ASJC) codes

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

Cite this

Sorbelli, D., Nunes dos Santos Comprido, L., Knizia, G., Hashmi, A. S. K., Belpassi, L., Belanzoni, P., & Klein, J. E. M. N. (2019). Cationic Gold(I) Diarylallenylidene Complexes: Bonding Features and Ligand Effects. ChemPhysChem, 20(13), 1671-1679. https://doi.org/10.1002/cphc.201900411
Sorbelli, Diego ; Nunes dos Santos Comprido, Laura ; Knizia, Gerald ; Hashmi, A. Stephen K. ; Belpassi, Leonardo ; Belanzoni, Paola ; Klein, Johannes E.M.N. / Cationic Gold(I) Diarylallenylidene Complexes : Bonding Features and Ligand Effects. In: ChemPhysChem. 2019 ; Vol. 20, No. 13. pp. 1671-1679.
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Sorbelli, D, Nunes dos Santos Comprido, L, Knizia, G, Hashmi, ASK, Belpassi, L, Belanzoni, P & Klein, JEMN 2019, 'Cationic Gold(I) Diarylallenylidene Complexes: Bonding Features and Ligand Effects', ChemPhysChem, vol. 20, no. 13, pp. 1671-1679. https://doi.org/10.1002/cphc.201900411

Cationic Gold(I) Diarylallenylidene Complexes : Bonding Features and Ligand Effects. / Sorbelli, Diego; Nunes dos Santos Comprido, Laura; Knizia, Gerald; Hashmi, A. Stephen K.; Belpassi, Leonardo; Belanzoni, Paola; Klein, Johannes E.M.N.

In: ChemPhysChem, Vol. 20, No. 13, 02.07.2019, p. 1671-1679.

Research output: Contribution to journalArticle

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AU - Sorbelli, Diego

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Sorbelli D, Nunes dos Santos Comprido L, Knizia G, Hashmi ASK, Belpassi L, Belanzoni P et al. Cationic Gold(I) Diarylallenylidene Complexes: Bonding Features and Ligand Effects. ChemPhysChem. 2019 Jul 2;20(13):1671-1679. https://doi.org/10.1002/cphc.201900411