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


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 ?-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, 13 C 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.

SUBMITTER: Sorbelli D 

PROVIDER: S-EPMC6617728 | biostudies-literature | 2019 Jul

REPOSITORIES: biostudies-literature

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

Sorbelli Diego D   Nunes Dos Santos Comprido Laura L   Knizia Gerald G   Hashmi A Stephen K ASK   Belpassi Leonardo L   Belanzoni Paola P   Klein Johannes E M N JEMN  

Chemphyschem : a European journal of chemical physics and physical chemistry 20190613 13


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 i  ...[more]

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