The effect of CN-substitution on the electronic and photophysical properties of bis(carbene) Ir(III) complexes containing 2-(1H-pyrazol-5-yl)pyridinato ancillary ligand: A theoretical perspective

- The CN substituent is favorable for enhancing absorption intensity.
- Changing position of CN substituent is an efficient way to tuning emitting color.
- The ΦPL is increased with the introduction of CN substituent in carbene ligand.
- The one-CN-substituented 2 and 3 might be efficient blue-emitting materials.