Hi,

I need to study the antioxidant activity of my compound in gas and solvent phases. For that purpose, I have used the following equations to calculate the thermodynamical parameters that are related to reaction mechanism of antioxidant activity.

Ionization potential IP=H(ROH+.)+H(e-)-H(ROH)

For the gas phase calculations, I have obtained the enthalpy values from the frequency calculations.

Similarly for the solvent phase calculations, can I consider the enthalpy values obtained from the frequency calculations which have been obtained using the IEF-PCM solvation model?

Do the solvation enthalpy and the enthalpy values obtained from the frequency calculations which have been obtained using the IEF-PCM mean the same?

If not so, how to calculate the solvation enthalpy of H(ROH+.), and H(ROH)

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