Artículo
Reactivity of hydrohaloethers with OH radicals and chlorine atoms: Correlation with molecular properties
Dalmasso, Pablo Roberto
; Taccone, Raul Alberto; Nieto, Jorge Daniel; Cometto, Pablo Marcelo
; Cobos, Carlos Jorge
; Lane, Silvia Irene
Fecha de publicación:
07/2014
Editorial:
Pergamon-Elsevier Science Ltd.
Revista:
Atmospheric Environment
ISSN:
1352-2310
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
The reactivity of halogenated ethers, especially hydrochloroethers, with hydroxyl radicals and chlorine atoms was studied by correlating the room-temperature rate coefficients with both the C–H bond dissociation energies and the vertical ionization potentials of the parent molecules. These molecular properties were estimated at the composite G3B3 level of theory. The results suggest that Cl-substituted ethyl-methyl-ethers and ethyl-ethyl-ethers at the β-position tend to raise the activating effect of the ether linkage –O– and to enhance the possibility of the abstraction of H atoms bonded to α-carbon. Derived relationships between the rate coefficients (in cm3 molecule−1 s−1) and ionization potentials (in eV): log kOH = −(1.248 ± 0.065) IP + (1.06 ± 0.73) and log kCl = −(1.46 ± 0.12) IP + (4.5 ± 1.3) allows, in average, to estimate rate coefficients within a factor of 2–3. The atmospheric implications of halogenated and hydrogenated ethers are briefly discussed on the basis of their estimated global lifetimes.
Archivos asociados
Licencia
Identificadores
Colecciones
Articulos(CCT - CORDOBA)
Articulos de CTRO.CIENTIFICO TECNOL.CONICET - CORDOBA
Articulos de CTRO.CIENTIFICO TECNOL.CONICET - CORDOBA
Articulos(INFIQC)
Articulos de INST.DE INVESTIGACIONES EN FISICO- QUIMICA DE CORDOBA
Articulos de INST.DE INVESTIGACIONES EN FISICO- QUIMICA DE CORDOBA
Articulos(INIFTA)
Articulos de INST.DE INV.FISICOQUIMICAS TEORICAS Y APLIC.
Articulos de INST.DE INV.FISICOQUIMICAS TEORICAS Y APLIC.
Articulos(SEDE CENTRAL)
Articulos de SEDE CENTRAL
Articulos de SEDE CENTRAL
Citación
Cobos, Carlos Jorge; Nieto, Jorge Daniel; Taccone, Raul Alberto; Dalmasso, Pablo Roberto; Lane, Silvia Irene; Cometto, Pablo Marcelo; et al.; Reactivity of hydrohaloethers with OH radicals and chlorine atoms: Correlation with molecular properties; Pergamon-Elsevier Science Ltd.; Atmospheric Environment; 91; 7-2014; 104-109
Compartir
Altmétricas