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Absorption spectra and aqueous photochemistry of β-hydroxyalkyl nitrates of atmospheric interest.
- Source :
-
Molecular Physics . Aug2015, Vol. 113 Issue 15/16, p2179-2190. 12p. - Publication Year :
- 2015
-
Abstract
- Molar absorption coefficients were measured for select alkyl nitrates and β-hydroxyalkyl nitrates in methanol. The presence of the β-hydroxyl group has a relatively minor effect on the absorption spectrum in the vicinity of the weakn→ π* transition, which is responsible for photolysis of organic nitrates in the atmosphere. For both alkyl nitrates and β-hydroxyalkyl nitrates, there is an enhancement in the absorption coefficients in solution compared to the gas-phase values. The effect of the β-hydroxyl group on the spectra was modelled with molecular dynamics simulations using an OM2/GUGA-CI Hamiltonian for ethyl nitrate and β-hydroxyethyl nitrate. The simulation provided a qualitatively correct shape of the low energy tail of the absorption spectrum, which is important for atmospheric photochemistry. The role of direct aqueous photolysis in removal of β-hydroxyalkyl nitrates in cloud and fog water was modelled using a relative rate approach, and shown to be insignificant relative to gas-phase photochemical processes and aqueous OH oxidation under typical atmospheric conditions. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00268976
- Volume :
- 113
- Issue :
- 15/16
- Database :
- Academic Search Index
- Journal :
- Molecular Physics
- Publication Type :
- Academic Journal
- Accession number :
- 109344662
- Full Text :
- https://doi.org/10.1080/00268976.2015.1017020