C(sp 3 )−H Bond Activation by Vinylidene Gold(I) Complexes: A Concerted Asynchronous or Stepwise Process? | Zendy

Klein Johannes E. M. N. | Zendy; Knizia Gerald | Zendy; Nunes dos Santos Comprido Laura | Zendy; Kästner Johannes | Zendy; Hashmi A. Stephen K. | Zendy

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C(sp 3 )−H Bond Activation by Vinylidene Gold(I) Complexes: A Concerted Asynchronous or Stepwise Process?

Author(s) -

Klein Johannes E. M. N.,

Knizia Gerald,

Nunes dos Santos Comprido Laura,

Kästner Johannes,

Hashmi A. Stephen K.

Publication year - 2017

Publication title -

chemistry – a european journal

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.687

H-Index - 242

eISSN - 1521-3765

pISSN - 0947-6539

DOI - 10.1002/chem.201703815

Subject(s) - lone pair , chemistry , hydride , triple bond , crystallography , stereochemistry , medicinal chemistry , double bond , polymer chemistry , molecule , organic chemistry , metal

A detailed analysis of the C(sp 3 )−H activation process by vinylidene Au I complexes is described based on an intrinsic bond orbital analysis. Based on our analysis this event can be divided into three phases: (i) hydride transfer, (ii) C−C bond formation, and (iii) σ to π rearrangement of the lone pair coordinated to Au. Small perturbations of the system lead to either a concerted asynchronous reaction, or a stepwise reaction featuring an intermediate with a C‐H‐C three‐centre two‐electron (3c–2e) bond. The role of π‐donating substituents is highlighted and provides a way of controlling reactions of this type in future experimental studies.

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