. 2020 Jun 16;10(38):22631–22644. doi: 10.1039/d0ra03824e

Vertical excitation energies (E) calculated at the TD-DFT B3LYP/(def2-SVP + def2-TZVP) level for the lowest singlet (S₁) and triplet (T₁ and T₂) excited states of complexes [Cu(P^P)(N^N)]⁺ in CH₂Cl₂ solution. S₀ → S₁ oscillator strengths (f) are given within parentheses.

Complex cation	S₁E (eV) (f)	T₁E (eV)	T₂E (eV)
[Cu(POP)(bpy)]⁺	2.79 (0.08)	2.54	2.92
[Cu(xantphos)(bpy)]⁺	2.82 (0.10)	2.57	2.74
[Cu(POP)(5,5′-Me₂bpy)]⁺	2.93 (0.08)	2.66	3.01
[Cu(xantphos)(5,5′-Me₂bpy)]⁺	2.93 (0.10)	2.67	2.82
[Cu(POP)(6-tBubpy)]⁺	2.81 (0.03)	2.66	2.91
[Cu(xantphos)(6-tBubpy)]⁺	2.84 (0.06)	2.67	2.84
[Cu(POP)(4,5,6-Me₃bpy)]⁺	2.93 (0.08)	2.71	3.00
[Cu(xantphos)(4,5,6-Me₃bpy)]⁺	2.94 (0.10)	2.71	2.93
[Cu(POP)(2-Etphen)]⁺	2.86 (0.09)	2.61	2.69
[Cu(xantphos)(2-Etphen)]⁺	2.86 (0.11)	2.60	2.68

Vertical excitation energies (E) calculated at the TD-DFT B3LYP/(def2-SVP + def2-TZVP) level for the lowest singlet (S1) and triplet (T1 and T2) excited states of complexes [Cu(P^P)(N^N)]+ in CH2Cl2 solution. S0 → S1 oscillator strengths (f) are given within parentheses.