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Linear Semibridging Carbonyls. 6. Structure and Bonding in the Dimers of 17-Electron Tantalum Hexacarbonyl and Tetracarbonyl Diphosphine

Miller, Thomas F., III and Strout, Douglas L. and Hall, Michael B. (1998) Linear Semibridging Carbonyls. 6. Structure and Bonding in the Dimers of 17-Electron Tantalum Hexacarbonyl and Tetracarbonyl Diphosphine. Organometallics, 17 (19). pp. 4164-4168. ISSN 0276-7333. https://resolver.caltech.edu/CaltechAUTHORS:20130301-153738878

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Abstract

The geometric and electronic structures of the 17-electron, metal-centered radicals Ta(CO)_6 and Ta(CO)_4(PH_2CH_2CH_2PH_2) and the corresponding dimers were studied by density functional theory. For the monomer, a nearly octahedral structure was determined and calculated to have frequencies that are in good agreement with those observed in the experimental work. Additional calculations led to the determination of a [Ta(CO)_6]_2 dimer that was energetically bound with respect to the monomeric species. Inclusion of the bidentate phosphine ligands in various relative orientations resulted in several energetically competitive chelated dimers. In all of the stable dimers, linear semibridging carbonyls are supporting a weak, delocalized Ta−Ta interaction.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1021/om980144a DOIArticle
http://pubs.acs.org/doi/abs/10.1021/om980144aPublisherArticle
ORCID:
AuthorORCID
Miller, Thomas F., III0000-0002-1882-5380
Additional Information:© 1998 American Chemical Society. Received February 27, 1998. Publication on Web 08/27/1998. We thank the National Science Foundation (Grant Nos. CHE 94-23271 and CHE 95-28196) and the Robert A. Welch Foundation (Grant No. A-648) for financial support.
Funders:
Funding AgencyGrant Number
NSFCHE 94-23271
NSFCHE 95-28196
Robert A. Welch FoundationA-648
Issue or Number:19
Record Number:CaltechAUTHORS:20130301-153738878
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20130301-153738878
Official Citation:Linear Semibridging Carbonyls. 6. Structure and Bonding in the Dimers of 17-Electron Tantalum Hexacarbonyl and Tetracarbonyl Diphosphine Thomas F. Miller III,Douglas L. Strout, and, and Michael B. Hall Organometallics199817 (19), 4164-4168
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:37259
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:04 Mar 2013 23:54
Last Modified:03 Oct 2019 04:46

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