INIFTA 05425
INSTITUTO DE INVESTIGACIONES FISICO-QUIMICAS TEORICAS Y APLICADAS
Unidad Ejecutora - UE
artículos
Título:
Formation, thermal decomposition and atmospheric implications of the CF2(OH)CF2OONO2 and CF3CF2OONO2 peroxynitrates. A theoretical study
Autor/es:
M. P. BADENES
Revista:
CHEMICAL PHYSICS LETTERS
Editorial:
ELSEVIER SCIENCE BV
Referencias:
Lugar: Amsterdam; Año: 2017 vol. 673 p. 68 - 73
ISSN:
0009-2614
Resumen:
A SACM/CT study of the CF2(OH)CF2OO+NO2→CF2(OH)CF2OONO2 and CF3CF2OO+NO2→CF3CF2OONO2 recombination reactions and their reverse unimolecular decomposition process was performed. The electronic energy along the reaction pathways was calculated at the G4(MP2) level. High-pressure rate coefficients of 1.53x10-12(T/300)0.37 cm3 molecule-1 s-1 and 1.79x1016(T/300)0.40exp(?24.4 kcal mol-1/RT) s-1 were derived at 200?300 K for the direct and backward reactions of CF2(OH)CF2OONO2, while for CF3CF2OONO2, the expressions 1.01x10-12(T/300)0.39 cm3 molecule-1 s-1 and 1.05x1016(T/300)0.44exp(?23.0 kcal mol-1/RT) s-1 were obtained. A decomposition lifetime profile was derived for CF2(OH)CF2OONO2, indicating that it could act as transport and reservoir of CF2(OH)CF2OO and NO2 in the stratosphere.
