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Twisting the arm: structural constraints in bicyclic expanded-ring N-heterocyclic carbenes

Sampford, Katharine R., Carden, Jamie L., Kidner, Edward B., Berry, Abigail, Cavell, Kingsley J., Murphy, Damien M. ORCID:, Kariuki, Benson M. ORCID: and Newman, Paul D. ORCID: 2019. Twisting the arm: structural constraints in bicyclic expanded-ring N-heterocyclic carbenes. Dalton Transactions , -. 10.1039/C8DT04462G

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A series of diaryl, mono-aryl/alkyl and dialkyl mono- and bicyclic expanded-ring N-heterocyclic carbenes (ER-NHCs) have been prepared and their complexation to Au(I) investigated through the structural analysis of fifteen Au(NHC)X and/or [Au(NHC)2]X complexes. The substituted diaryl 7-NHCs are the most sterically encumbered with large buried volume (%VB) values of 40–50% with the less flexible six-membered analogues having %VB values at least 5% smaller. Although the bicyclic systems containing fused 6- and 7-membered rings (6,7-NHCs) are constrained with relatively acute NCN bond angles, they have the largest %VB values of the dialkyl derivatives reported here, a feature related to the fixed conformation of the heterocyclic rings and the compressional effect of a pre-set methyl substituent.

Item Type: Article
Date Type: Published Online
Status: Published
Schools: Chemistry
Publisher: Royal Society of Chemistry
ISSN: 1477-9226
Funders: EPSRC
Date of First Compliant Deposit: 22 January 2019
Date of Acceptance: 10 December 2018
Last Modified: 21 May 2023 21:53

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