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Mechanistic insights into C-H activation using (phebox)Ir compounds

Johnson, Samantha I. and Nielsen, Robert J. and Zhou, Meng and Goldman, Alan S. and Goddard, William A. (2015) Mechanistic insights into C-H activation using (phebox)Ir compounds. In: 250th American Chemical Society National Meeting & Exposition, August 16-20, 2015, Boston, MA.

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Ph bisoxazolinyl (Phebox) iridium has been previously shown to catalyze C-H activation of benzene and hydrocarbon chains. The mechanisms for C-H oxidn. in (Phebox)Ir(X)_2 are explored using mechanistic templates previously developed for related NNC pincer compds. using d. functional theory (B3LYP and M06 with solvation). Pathways for both non-radical C-H activation and radical hydrogen atom abstraction are compared. These routes are compared to exptl. data for the activation of mesitylene, including oxidn. and H/D exchange reactions. In particular, we focus on the role of the monodentate ionic ligand (acetate and trifluoroacetic acid) in promoting C-H activation, showing that trifluoroacetic acid can lower non-radical C-H activation barriers. Using the established mechanism, modifications to the Phebox ligand are also explored in order to promote non-radical C-H activation.

Item Type:Conference or Workshop Item (Paper)
Related URLs:
URLURL TypeDescription Website
Nielsen, Robert J.0000-0002-7962-0186
Goddard, William A.0000-0003-0097-5716
Additional Information:© 2015 American Chemical Society.
Record Number:CaltechAUTHORS:20150918-135320953
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:60333
Deposited By: Tony Diaz
Deposited On:19 Sep 2015 01:14
Last Modified:03 Oct 2019 08:56

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