Structures, intramolecular rotation barriers, and thermodynamic properties (enthalpies, entropies and heat capacities) of chlorinated methyl hydroperoxides (CH2ClOOH, CHCl2OOH, and CCl3OOH)

Chlorinated methyl hydroperoxides, which are important, intermediates in the oxidation, combustion, and atmospheric photochemistry of chlorocarbons, is presented. The enthalpy values from reactions that are isodesmic reveal good agreement at all of the theory levels, suggesting effective cancellation of errors in the reaction sets.