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Effective potential of β-bonds in free radicals

Grela, M. A. and Colussi, A. J. (1982) Effective potential of β-bonds in free radicals. Journal of Physical Chemistry, 86 (25). pp. 4844-4846. ISSN 0022-3654 . http://resolver.caltech.edu/CaltechAUTHORS:20150623-154814532

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Abstract

An empirical potential energy function which incorporates π-bonding explicitly is able to quantitatively account for the observed stretching frequencies of β bonds in free radicals and the activation energies of their fission with only one adjustable parameter. This approach unifies the overall dynamic behavior of bonds leading to (1) the prediction of stretching frequencies from kinetic and thermochemical data and (2) the location of transition states for radical decomposition and disproportionation reactions in a self-consistent way. The cases of alkyl, formyl, hydroperoxyl, and hydroxycarbonyl radicals are analyzed.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1021/j100222a002DOIArticle
http://pubs.acs.org/doi/abs/10.1021/j100222a002PublisherArticle
ORCID:
AuthorORCID
Colussi, A. J.0000-0002-3400-4101
Additional Information:© 1982 American Chemical Society. (Received: July 20, 1982; In Final Form: September 30, 1982)
Record Number:CaltechAUTHORS:20150623-154814532
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:20150623-154814532
Official Citation:Effective potential of .beta.-bonds in free radicals M. A. Grela and A. J. Colussi The Journal of Physical Chemistry 1982 86 (25), 4844-4846 DOI: 10.1021/j100222a002
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:58546
Collection:CaltechAUTHORS
Deposited By: George Porter
Deposited On:24 Jun 2015 20:18
Last Modified:24 Jun 2015 20:18

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