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Mechanistic Analysis of Iridium Heteroatom C−H Activation: Evidence for an Internal Electrophilic Substitution Mechanism

Oxgaard, Jonas and Tenn, William J., III and Nielsen, Robert J. and Periana, Roy A. and Goddard, William A., III (2007) Mechanistic Analysis of Iridium Heteroatom C−H Activation: Evidence for an Internal Electrophilic Substitution Mechanism. Organometallics, 26 (7). pp. 1565-1567. ISSN 0276-7333. doi:10.1021/om061189b. https://resolver.caltech.edu/CaltechAUTHORS:20170725-110427930

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Abstract

The mechanism responsible for C−H activation in Ir(acac)_2(OCH_3)(C_6H_6) has been identified and described as an internal electrophilic substitution (IES) mechanism, on the basis of orbital changes and predicted reactivity. In this IES mechanism, the lone pair on a M−X ligand forms an X−H bond, while the orbital making up the M−X bond turns into a coordinating lone pair.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1021/om061189bDOIArticle
http://pubs.acs.org/doi/abs/10.1021/om061189bPublisherArticle
http://pubs.acs.org/doi/suppl/10.1021/om061189bPublisherSupporting Information
ORCID:
AuthorORCID
Nielsen, Robert J.0000-0002-7962-0186
Periana, Roy A.0000-0001-7838-257X
Goddard, William A., III0000-0003-0097-5716
Additional Information:© 2007 American Chemical Society. Received 29 December 2006. Published online 23 February 2007. Published in print 1 March 2007. We thank Chevron Energy Technology Co., the National Science Foundation (Grant No. CHE-0328121), and the ONR (Grant No. MURI-N00014-02-1-0665) for financial support.
Funders:
Funding AgencyGrant Number
Chevron Energy Technology Co.UNSPECIFIED
NSFCHE-0328121
Office of Naval Research (ONR)N00014-02-1-0665
Issue or Number:7
DOI:10.1021/om061189b
Record Number:CaltechAUTHORS:20170725-110427930
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20170725-110427930
Official Citation:Mechanistic Analysis of Iridium Heteroatom C−H Activation:  Evidence for an Internal Electrophilic Substitution Mechanism Jonas Oxgaard, William J. Tenn, III, Robert J. Nielsen, Roy A. Periana, and William A. Goddard, III Organometallics 2007 26 (7), 1565-1567 DOI: 10.1021/om061189b
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:79335
Collection:CaltechAUTHORS
Deposited By: Ruth Sustaita
Deposited On:25 Jul 2017 18:22
Last Modified:15 Nov 2021 17:47

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