For PAC users

Auxiliary data and equations for BDE experimental determinations

The following document (in pdf format) contains a summary of the data and equations needed for the calculation of solution-phase BDEs from PAC results. They are based on the experimental approach using di-tert-butyl peroxide as an hydrogen abstractor, in selected organic solvents, as explained in the description above. All data refer to the standard states at 298.15 K, except when otherwise noted. Contents:

  • PAC determination of the solution-phase O—O BDE in di-tert-butyl peroxide.

  • Determination of the solution-phase O—H BDE in tert-butyl alcohol.

  • TR-PAC determination of absolute and relative solution-phase BDEs.

  • Determination of absolute solution-phase BDEs from a single TR-PAC experiment.

  • TR-PAC determination of enthalpies of formation of radicals in solution.

  • Effect of di-tert-butyl peroxide on solvation enthalpies in TR-PAC experiments.

  • Estimates for the quantum yield of di-tert-butyl peroxide homolysis in several solvents and mixtures.


Statistical treatment of experimental data

The following document (in pdf format) contains a summary of formulae and procedures to treat experimental data.