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Thermal dissociation and recombination of alkyl and haloalkyl peroxynitrates: An SACM modelling study
Author(s) -
Destriau M.,
Troe J.
Publication year - 1990
Publication title -
international journal of chemical kinetics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.341
H-Index - 68
eISSN - 1097-4601
pISSN - 0538-8066
DOI - 10.1002/kin.550220904
Subject(s) - chemistry , formalism (music) , recombination , limiting , alkyl , dissociation (chemistry) , bond dissociation energy , thermal , molecule , thermal decomposition , thermodynamics , computational chemistry , organic chemistry , physics , mechanical engineering , art , musical , biochemistry , engineering , visual arts , gene
Recent experimental results on the thermal decomposition and the reverse recombination of alkyl and haloalkyl peroxynitrates are modelled with an SACM formalism. The molecules RO 2 NO 2 with R = CH 3 , CF 3 , CF 2 Cl, CFCl 2 , CCl 3 , and C 2 H 5 are considered. Detailed and simplified reduced falloff expressions are compared. Limiting low ( o ) and high pressure ( x ) rate constants, such as derived from a fit of these falloff expressions to the experiments, are compared with absolute predictions, based on general knowledge about energy transfer (〈Δ E 〉 in o ) and on a recently proposed simple SACM estimate for x . The analysis also allows for a derivation of the bond energies of the mentioned molecules.
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