. Author manuscript; available in PMC: 2019 Mar 1.

Published in final edited form as: J Biol Inorg Chem. 2017 Nov 25;23(2):193–207. doi: 10.1007/s00775-017-1518-4

Table 2.

Summary of computed ΔH^‡ (ΔG^‡) values of various reaction pathways in kJ/mol.

	I_d	I_a-NNO	I_a-ClOO	Alternative I_d	Alternative I_a
No HPyr⁺	104 (93)^a	89 (90)^b	104 (120)^c	N.A.	N.A.
With HPyr⁺	99 (80)^a	120 (118)^d	85 (86)^e	111 (107)^f	86 (95)^g

ΔH^‡ and ΔG^‡ values of reactions in the presence of HPyr⁺ were adjusted with regard to the energy of [1•••HPyr⁺] species from values relative to the pre-reaction complex.