. 2021 Jul 29;24(8):102911. doi: 10.1016/j.isci.2021.102911

Table 2.

The highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) levels calculated by CV and DFT for three Ir(III) complexes

Complex	E_ox (V)^a	E_red (V)^b	E_g		E_HOMO (eV)^e	E_LUMO (eV)^f	E_HOMO (eV)^d	E_LUMO (eV)^d
Complex	E_ox (V)^a	E_red (V)^b	E_g^cv (eV)^c	E_g (eV)^d	E_HOMO (eV)^e	E_LUMO (eV)^f	E_HOMO (eV)^d	E_LUMO (eV)^d
CN-CNIr	0.72	−1.18	1.90	2.72	−5.52	−3.62	−6.19	−3.47
Bu-CNIr	0.59	−1.76	2.35	2.68	−5.39	−3.04	−5.54	−2.86
DM-CNIr	0.51	−1.72	2.23	2.58	−5.31	−3.08	−5.38	−2.80

The values were obtained from the onset potential of the first oxidation wave of the CV curves.

The values were obtained from the onset potential of the first reduction wave of the CV curves.

CV-derived energy gap E_g^cv calculated from the difference between HOMO and LUMO.

Data obtained from DFT calculations.

HOMO levels were calculated according to the equation HOMO = − (4.8 + E_ox) eV.

LUMO levels were calculated according to the equation LUMO = − (4.8 + E_red) eV.