Table 6.

Enthalpy (kcal·mol⁻¹), Entropy (cal·mol⁻¹·K⁻¹), and Gibbs Free Energy (kcal·mol⁻¹) of Activation for Nitrene Transfer from B(N) to 1 and 21 on Either the Triplet or OS Singlet Surface

TS	substrate	$\Delta H_{{\text{CH}}_2{\text{Cl}}_2}^{‡}$	ΔS‡	$\Delta G_{{\text{CH}}_2{\text{Cl}}_2}^{‡}$
OS1TStpa,I	1	−4.30	−48.3	10.1
3TStpa,I	1	−4.53	−49.5	10.2
3TStpa,A	1	−4.75	−51.7	10.7
3TStpy,I	1	−3.00	−48.3	11.0
3TStpy,A	1	−5.58	−50.2	9.38
OS1TStpa,I	21	−4.89	−57.0	12.1
3TStpa,I	21	−0.51	−47.5	13.7
3TStpa,A	21	−4.69	−53.4	11.2