Pressure Dependence of Butyl Nitrate Formation in the Reaction of Butylperoxy Radicals with Nitrogen Oxide
| Autor: | Marie-Thérèse Rayez, Alexandre Kukui, G. Le Bras, N. I. Butkovskaya, Jean-Claude Rayez |
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| Přispěvatelé: | Institut de Combustion, Aérothermique, Réactivité et Environnement (ICARE), Université d'Orléans (UO)-Centre National de la Recherche Scientifique (CNRS)-Institut des Sciences de l'Ingénierie et des Systèmes (INSIS), Laboratoire de Physique et Chimie de l'Environnement et de l'Espace (LPC2E), Observatoire des Sciences de l'Univers en région Centre (OSUC), Institut national des sciences de l'Univers (INSU - CNRS)-Observatoire de Paris, Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Université d'Orléans (UO)-Centre National de la Recherche Scientifique (CNRS)-Institut national des sciences de l'Univers (INSU - CNRS)-Observatoire de Paris, Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Université d'Orléans (UO)-Centre National de la Recherche Scientifique (CNRS)-Centre National d’Études Spatiales [Paris] (CNES), Institut des Sciences Moléculaires (ISM), Centre National de la Recherche Scientifique (CNRS)-École Nationale Supérieure de Chimie et de Physique de Bordeaux (ENSCPB)-Université Sciences et Technologies - Bordeaux 1-Université Montesquieu - Bordeaux 4-Institut de Chimie du CNRS (INC), ANR-10-LABX-0100,VOLTAIRE,Geofluids and Volatil elements – Earth, Atmosphere, Interfaces – Resources and Environment(2010), ANR-12-BS06-0017,ONCEM,Chimie des nitrates organiques : sources, puits et impact sur le transport longue distance de l'azote réactif(2012) |
| Rok vydání: | 2014 |
| Předmět: |
[PHYS]Physics [physics]
chemistry.chemical_classification Chemical ionization 010304 chemical physics Radical Butyl nitrate Inorganic chemistry Analytical chemistry 010402 general chemistry 01 natural sciences 0104 chemical sciences chemistry.chemical_compound chemistry 13. Climate action Torr Yield (chemistry) 0103 physical sciences Potential energy surface [CHIM]Chemical Sciences Physical and Theoretical Chemistry Quadrupole mass analyzer Alkyl |
| Zdroj: | Journal of Physical Chemistry A Journal of Physical Chemistry A, American Chemical Society, 2015, 119 (19), pp.4408-4417. ⟨10.1021/jp509427x⟩ |
| ISSN: | 1520-5215 1089-5639 |
| Popis: | International audience; The yield of 1- and 2-butyl nitrates in the gas-phase reactions of NO with n-C4H9O2 and sec-C4H9O2, obtained from the reaction of F atoms with n-butane in the presence of O2, was determined over the pressure range of 100–600 Torr at 298 K using a high-pressure turbulent flow reactor coupled with a chemical ionization quadrupole mass spectrometer. The yield of butyl nitrates was found to increase linearly with pressure from about 3% at 100 Torr to about 8% at 600 Torr. The results obtained are compared with the available data concerning nitrate formation from NO reaction with other small alkylperoxy radicals. These results are also discussed through the topology of the lowest potential energy surface mainly obtained from DFT(B3LYP/aug-cc-pVDZ) calculations of the RO2 + NO reaction paths. The formation of alkyl nitrates, due essentially to collision processes, is analyzed through a model that points out the pertinent physical parameters of this system. |
| Databáze: | OpenAIRE |
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