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 | |||||||||
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| 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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