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

Table 3. Thermal Activation Energy on the Triplet Hypersurface According to DFT Calculations for Reaction Pathways 1–3 in Acetonitrile^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-12a	[12a]²⁺		52.2
	2	bpy	TS-1a-14a	[14a]²⁺	TS-14a-19a	90.5	10.8	20.7
	3	bpy	TS-1a-16a	[16a]²⁺		62.7

[2a]²⁺	1	dmphen	TS-2a-13a	[13a]²⁺		38.3
	2	bpy	TS-2a-15a	[15a]²⁺	TS-15a-20a	80.2	15.0	27.9
	3	bpy	TS-2a-17a	[17a]²⁺		67.8

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

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