Substituent effects on tautomerization of oxepine to benzene oxide: a Hammett study via ab initio

All rate constants (kr), activation electronic energies (ΔE#), enthalpies (ΔH#) and Gibbs free energies (ΔG#) for 1⇌2 tautomerizations, are calculated at HF, DFT (B3LYP) and MP2 levels of theory, using 6-31G* standard basis set.