TORSIONAL EXCITATION IN O-H STRETCH OVERTONE SPECTRA OF ETHYL HYDROPEROXIDE CONFORMERS Shizuka Hsieh, Ma Thida, Margaret Nyamumbo, Hannah Hitchner, Noah.

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TORSIONAL EXCITATION IN O-H STRETCH OVERTONE SPECTRA OF ETHYL HYDROPEROXIDE CONFORMERS Shizuka Hsieh, Ma Thida, Margaret Nyamumbo, Hannah Hitchner, Noah Naamad, Kelly Smith, Robert G. Linck Department of Chemistry, Smith College, Northampton, MA 01063

Atmospheric hydroperoxide formation Reeves and Penkett. Chem. Rev. 103, 5199 (2003) Lee et al. Atmos. Environ. 34, (2000) High NOLow NO Aldehyde

OH radicals from O-H stretch overtone excitation Closser, Vogelhuber and Hsieh. J. Phys. Chem. A 112, 1238 (2008) LIF signal Overtone (nm) LIF CH 3 CH 2 OOH CH 3 CH 2 O + OH

O-H stretch overtone excitation for 3-6 quanta Homitsky et al. J. Phys. Chem. A 108, 9492 (2004) CH 3 CH 2 OOH

Photoacoustic spectra for 3-6 quanta of O-H stretch Wavenumbers (cm -1 )  ( cm 2 molecule -1 )  ( cm 2 molecule -1 )  ( cm 2 molecule -1 ) 3 OH 4 OH 5 OH 6 OH

Photoacoustic spectra for 3-6 quanta of O-H stretch Wavenumbers (cm -1 )  ( cm 2 molecule -1 )  ( cm 2 molecule -1 )  ( cm 2 molecule -1 ) 3 OH 4 OH 5 OH 6 OH * * * * * *

Potentials for O-O torsion Wavenumbers (cm -1 )  ( cm 2 molecule -1 )  ( cm 2 molecule -1 )  ( cm 2 molecule -1 ) Dihedral angle 180 Energy (cm -1 ) 3 OH 4 OH 5 OH 6 OH

Potentials for O-O torsion Wavenumbers (cm -1 )  ( cm 2 molecule -1 )  ( cm 2 molecule -1 )  ( cm 2 molecule -1 ) Dihedral angle 180 Energy (cm -1 ) 3 OH 4 OH 5 OH 6 OH

Simulated absorption spectra (preliminary) Wavenumbers (cm -1 )  ( cm 2 molecule -1 )  ( cm 2 molecule -1 )  ( cm 2 molecule -1 ) 3 OH 4 OH 5 OH 6 OH

Simulated absorption spectra (preliminary) Wavenumbers (cm -1 )  ( cm 2 molecule -1 )  ( cm 2 molecule -1 )  ( cm 2 molecule -1 ) 3 OH 4 OH 5 OH 6 OH Conformer population

O-H stretch overtone excitation for 3-6 quanta Wavenumbers (cm -1 )  ( cm 2 molecule -1 )  ( cm 2 molecule -1 )  ( cm 2 molecule -1 ) 3 OH 4 OH 5 OH 6 OH * * * * * *

Acknowledgements Katy Meek Ma Thida Lauren Owen Margaret Nyamumbo Camille & Henry Dreyfus Foundation National Science Foundation Smith College

Calculated O-H stretch frequencies

Calculated dissociation energy Hou et al. J. Phys. Chem. 109, 112 (2005) Calculated D 0 = 41.6 kcal mol -1

OH radicals from O-H stretch overtone excitation 4 OH 6 OH 5 OH Wavelength (nm) Figure adapted from Matthews, Sinha and Francisco, PNAS 102, 7449 (2005)