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Thermochemical kinetics of bromine nitrate, bromine nitrite, halogen hydroperoxides, dichlorine pentoxide, peroxycarboxylic acids, and diacyl peroxides

Colussi, Agustín J. and Grela, María A. (1998) Thermochemical kinetics of bromine nitrate, bromine nitrite, halogen hydroperoxides, dichlorine pentoxide, peroxycarboxylic acids, and diacyl peroxides. International Journal of Chemical Kinetics, 30 (1). pp. 41-45. ISSN 0538-8066. http://resolver.caltech.edu/CaltechAUTHORS:20150623-154802033

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Abstract

Heats of formation of BrONO_2, BrONO, BrOOH, FOOH, FOOCl, CF_3C(O)OOH, HC(O)OOH, CH_3C(O)OOH, and [CH_3C(O)O]_2 are estimated from bond contributions taken from J. Phys. Chem.,100, 10150 (1996). They agree within ±2 kcal/mol with recent experimental or ab initio data. The resulting BDE(O-O) = 36 kcal/mol value in diacetyl peroxide requires the concerted assistance of exothermic C-C(O) weakening in the transition state of its decomposition into free radicals. It also implies the existence of a previously unrecognized 12 kcal/mol nonbonded repulsion in acyl anhydrides. The formation of chloryl chlorate with ΔH_f(O_2ClOClO_2) = 50 kcal/mol, a marginally stable species toward dissociation into (ClO_3+OClO), may account for observations made in the [O(^3P+OClO] system at low temperatures.


Item Type:Article
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http://dx.doi.org/10.1002/(SICI)1097-4601(1998)30:1<41::AID-KIN5>3.0.CO;2-UDOIArticle
http://onlinelibrary.wiley.com/doi/10.1002/(SICI)1097-4601(1998)30:1%3C41::AID-KIN5%3E3.0.CO;2-U/abstractPublisherArticle
ORCID:
AuthorORCID
Colussi, Agustín J.0000-0002-3400-4101
Additional Information: © 1998 John Wiley & Sons. Received 3 March 1997; accepted 8 May 1997. We are grateful to S. W. Benson for a preprint of ref. [18], and for information on acyl peroxide chemistry.
Record Number:CaltechAUTHORS:20150623-154802033
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:20150623-154802033
Official Citation:Colussi, A. J. and Grela, M. A. (1998), Thermochemical kinetics of bromine nitrate, bromine nitrite, halogen hydroperoxides, dichlorine pentoxide, peroxycarboxylic acids, and diacyl peroxides. Int. J. Chem. Kinet., 30: 41–45. doi: 10.1002/(SICI)1097-4601(1998)30:1<41::AID-KIN5>3.0.CO;2-U
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:58499
Collection:CaltechAUTHORS
Deposited By: George Porter
Deposited On:10 Aug 2015 16:15
Last Modified:10 Aug 2015 16:19

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