A bonding model for gold(I) carbene complexes

Creators: Benitez, Diego¹; Shapiro, Nathan D.²; Tkatchouk, Ekaterina¹; Wang, Yiming²; Goddard, William A., III¹; Toste, F. Dean²

1. California Institute of Technology
2. University of California, Berkeley

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Abstract

An analysis of key intermediates relevant to gold(I) catalysis has been performed using density functional theory. A bonding model is proposed whereby the reactivity of gold(I)-coordinated carbenes is dependent on carbene substituents and ancillary ligands that dictate where these gold structures lie on a continuum ranging from a metal-stabilized singlet carbene to a metal-coordinated carbocation.

Additional Information

© 2009 Nature Publishing Group. Received 1 June 2009; Accepted 14 July 2009; Published online 16 August 2009. F.D.T. acknowledges NIHGMS, Bristol-Myers Squibb and Novartis for funding, and J. Matthey for the donation of AuCl3. The MSC computational facilities were funded by grants from ARO-DURIP and ONR-DURIP. D.B. and E.T. thank R. Nielsen for useful suggestions. Author Contributions: D.B., N.D.S. and F.D.T. originated the idea and wrote the manuscript, N.D.S. and Y.W. performed the experiments, D.B. and E.T. performed the calculations, all authors contributed to discussions and edited the manuscript. D.B. and N.D.S. contributed equally to this work.

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Accepted Version - nihms132396.pdf

Supplemental Material - Beniteznchem.331-s1.pdf

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