Table 7.

Calculated kinetic and thermodynamic data (on the PW6B95-D3/QZVP//TPSS-D3/def2-TZVP level) and HOMO–SOMO gap ΔE_H-S (on the TPSS-D3/TZVP level) of the reactions of 33 and 34 in benzene at 40 °C.

Subst.	k [s−1]	ΔG‡ [kcal mol−1]	ΔGR [kcal mol−1]	ΔEH-S [eV]
33	51	15.9	−6.0	−1.61
34	2	17.9	−1.8	−2.22