. 2023 Jun 9;145(24):13420–13434. doi: 10.1021/jacs.3c03543

Table 2. Thermal Activation Energy on the Triplet Hypersurface According to DFT Calculations for Reaction Pathways 1–3 in Water^a.

complex	pathway	ligand dissociating	state (x)	state (y)	state (z)	ΔE₁ (x – [a]) (kJ/mol)	ΔE₂ (z – y) (kJ/mol)	ΔE₃ (x – y) (kJ/mol)
[1a]²⁺	1	dmbpy	TS-1a-3a	[3a]²⁺		37.5
	2	bpy	TS-1a-5a	[5a]²⁺	TS-5a-10a	58.3	26.8	15.3
	3	bpy	TS-1a-7a	[7a]²⁺	TS-7a-10a	71.3	17.0	25.8

[2a]²⁺	1	dmphen	TS-2a-4a	[4a]²⁺		64.7
	2	bpy	TS-2a-6a	[6a]²⁺	TS-6a-10a	66.5	28.1	20.2
	3	bpy	TS-2a-8a	[8a]²⁺	TS-8a-10a	78.0	22.3	23.5

[a] Energetically, the lowest on the triplet state.

Table 2. Thermal Activation Energy on the Triplet Hypersurface According to DFT Calculations for Reaction Pathways 1–3 in Watera.