Thermochemical kinetics of bromine nitrate, bromine nitrite, halogen hydroperoxides, dichlorine pentoxide, peroxycarboxylic acids, and diacyl peroxides
Heats of formation of BrONO2, BrONO, BrOOH, FOOH, FOOCl, CF3C(O)OOH, HC(O)OOH, CH3C(O)OOH, and [CH3C(O)O]2 are estimated from bond contributions taken from I. 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...
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1998
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| Acceso en línea: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_05388066_v30_n1_p41_Colussi http://hdl.handle.net/20.500.12110/paper_05388066_v30_n1_p41_Colussi |
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paper:paper_05388066_v30_n1_p41_Colussi2023-06-08T15:41:14Z Thermochemical kinetics of bromine nitrate, bromine nitrite, halogen hydroperoxides, dichlorine pentoxide, peroxycarboxylic acids, and diacyl peroxides Bromine compounds Carboxylic acids Decomposition Dissociation Free radicals Halogen compounds Peroxides Chemical bonds Chlorine compounds Electron transitions Bromine nitrate Bromine nitrite Diacyl peroxides Halogen hydroperoxides Peroxycarboxylic acids Thermochemical kinetics Dichlorine pentoxide Thermochemistry Reaction kinetics Heats of formation of BrONO2, BrONO, BrOOH, FOOH, FOOCl, CF3C(O)OOH, HC(O)OOH, CH3C(O)OOH, and [CH3C(O)O]2 are estimated from bond contributions taken from I. 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 ΔH1(O2ClOClO2) = 50 kcal/mol, a marginally stable species toward dissociation into (ClO3 + OClO), may account for observations made in the [O(3P) + OClO] system at low temperatures. © 1998 John Wiley & Sons, Inc. 1998 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_05388066_v30_n1_p41_Colussi http://hdl.handle.net/20.500.12110/paper_05388066_v30_n1_p41_Colussi |
| institution |
Universidad de Buenos Aires |
| institution_str |
I-28 |
| repository_str |
R-134 |
| collection |
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| topic |
Bromine compounds Carboxylic acids Decomposition Dissociation Free radicals Halogen compounds Peroxides Chemical bonds Chlorine compounds Electron transitions Bromine nitrate Bromine nitrite Diacyl peroxides Halogen hydroperoxides Peroxycarboxylic acids Thermochemical kinetics Dichlorine pentoxide Thermochemistry Reaction kinetics |
| spellingShingle |
Bromine compounds Carboxylic acids Decomposition Dissociation Free radicals Halogen compounds Peroxides Chemical bonds Chlorine compounds Electron transitions Bromine nitrate Bromine nitrite Diacyl peroxides Halogen hydroperoxides Peroxycarboxylic acids Thermochemical kinetics Dichlorine pentoxide Thermochemistry Reaction kinetics Thermochemical kinetics of bromine nitrate, bromine nitrite, halogen hydroperoxides, dichlorine pentoxide, peroxycarboxylic acids, and diacyl peroxides |
| topic_facet |
Bromine compounds Carboxylic acids Decomposition Dissociation Free radicals Halogen compounds Peroxides Chemical bonds Chlorine compounds Electron transitions Bromine nitrate Bromine nitrite Diacyl peroxides Halogen hydroperoxides Peroxycarboxylic acids Thermochemical kinetics Dichlorine pentoxide Thermochemistry Reaction kinetics |
| description |
Heats of formation of BrONO2, BrONO, BrOOH, FOOH, FOOCl, CF3C(O)OOH, HC(O)OOH, CH3C(O)OOH, and [CH3C(O)O]2 are estimated from bond contributions taken from I. 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 ΔH1(O2ClOClO2) = 50 kcal/mol, a marginally stable species toward dissociation into (ClO3 + OClO), may account for observations made in the [O(3P) + OClO] system at low temperatures. © 1998 John Wiley & Sons, Inc. |
| title |
Thermochemical kinetics of bromine nitrate, bromine nitrite, halogen hydroperoxides, dichlorine pentoxide, peroxycarboxylic acids, and diacyl peroxides |
| title_short |
Thermochemical kinetics of bromine nitrate, bromine nitrite, halogen hydroperoxides, dichlorine pentoxide, peroxycarboxylic acids, and diacyl peroxides |
| title_full |
Thermochemical kinetics of bromine nitrate, bromine nitrite, halogen hydroperoxides, dichlorine pentoxide, peroxycarboxylic acids, and diacyl peroxides |
| title_fullStr |
Thermochemical kinetics of bromine nitrate, bromine nitrite, halogen hydroperoxides, dichlorine pentoxide, peroxycarboxylic acids, and diacyl peroxides |
| title_full_unstemmed |
Thermochemical kinetics of bromine nitrate, bromine nitrite, halogen hydroperoxides, dichlorine pentoxide, peroxycarboxylic acids, and diacyl peroxides |
| title_sort |
thermochemical kinetics of bromine nitrate, bromine nitrite, halogen hydroperoxides, dichlorine pentoxide, peroxycarboxylic acids, and diacyl peroxides |
| publishDate |
1998 |
| url |
https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_05388066_v30_n1_p41_Colussi http://hdl.handle.net/20.500.12110/paper_05388066_v30_n1_p41_Colussi |
| _version_ |
1768544644650500096 |