Criegee Intermediates (CI) are diradical carbonyl <i>O</i>-oxide species formed in the ozonolysis of alkenes. CI are atmospherically important species whose kinetics affect the tropospheric ozone and smog concentrations. Hydroxylated CI (HO-CI) can be formed from the ozonolysis of unsaturated alcohols emitted from biogenic sources. Many experimental and theoretical studies have examined the energetics, reactivity, and spectroscopy of CI. However these properties may be significantly different for HO-CI because they can form internal hydrogen bonds. In this work, we use electronic structure calculations to determine the thermochemistry of HO-CI produced in the ozonolysis of vinyl alcohol and allyl alcohol. Our calculated reaction barrier heights will show whether HO-CI formation is atmospherically significant. We will calculate the fraction of HO-CI that is internally hydrogen bound, and show the impact on their vibrational spectra.

Effect of internal hydrogen bond formation on the predicted thermochemistry of hydroxylated Criegee intermediates

254th National Meeting (2017)

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