Cationic gold(I) diarylallenylidene complexes: bonding features and ligand effects
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 onl...
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| Hauptverfasser: | , , |
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| Dokumenttyp: | Article (Journal) |
| Sprache: | Englisch |
| Veröffentlicht: |
30 April 2019
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| In: |
ChemPhysChem
Year: 2019, Jahrgang: 20, Heft: 13, Pages: 1671-1679 |
| ISSN: | 1439-7641 |
| DOI: | 10.1002/cphc.201900411 |
| Online-Zugang: | Resolving-System, Volltext: https://doi.org/10.1002/cphc.201900411 Verlag: https://onlinelibrary.wiley.com/doi/abs/10.1002/cphc.201900411 
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| Verfasserangaben: | Diego Sorbelli, Laura Nunes dos Santos Comprido, Gerald Knizia, A. Stephen K. Hashmi, Leonardo Belpassi, Paola Belanzoni, and Johannes E.M.N. Klein |
| Zusammenfassung: | 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. |
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| Beschreibung: | Version of record online: June 13, 2019 Gesehen am 13.11.2019 |
| Beschreibung: | Online Resource |
| ISSN: | 1439-7641 |
| DOI: | 10.1002/cphc.201900411 |