@article { ISI:000360906000015,
	title = {Absorption spectra and aqueous photochemistry of beta-hydroxyalkyl nitrates of atmospheric interest},
	journal = {MOLECULAR PHYSICS},
	volume = {113},
	year = {2015},
	month = {AUG 18},
	pages = {2179-2190},
	abstract = {Molar absorption coefficients were measured for select alkyl nitrates and beta-hydroxyalkyl nitrates in methanol. The presence of the beta-hydroxyl group has a relatively minor effect on the absorption spectrum in the vicinity of the weak n -> pi* transition, which is responsible for photolysis of organic nitrates in the atmosphere. For both alkyl nitrates and beta-hydroxyalkyl nitrates, there is an enhancement in the absorption coefficients in solution compared to the gas-phase values. The effect of the beta-hydroxyl group on the spectra was modelled with molecular dynamics simulations using an OM2/GUGA-CI Hamiltonian for ethyl nitrate and beta-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 beta-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.},
	issn = {0026-8976},
	doi = {10.1080/00268976.2015.1017020},
	author = {Romonosky, Dian E. and Nguyen, Lucas Q. and Shemesh, Dorit and Nguyen, Tran B. and Epstein, Scott A. and Martin, David B. C. and Vanderwal, Christopher D. and R Benny Gerber and Nizkorodov, Sergey A.}
}
