Computationally Accelerated Discovery of Efficient Dual Component White Light Emitters

Raw data for a computationally guided approach to formulating solution-based white light emission from a series of H-bonded iridium phosphors and a complementary H-bonding fluorophore. We computationally investigated thirty new Ir(III) complexes which all incorporate a previously studied H-bond rich biguanide functionalised ligand. The results of the computational screening based on TD-DFT peak emission data and established lifetime and quantum efficiency data in the literature indicated seven Ir(III) candidates suitable for synthesis and further investigation. Of the seven Ir(III) complexes, four were chosen based on their synthetic feasibility and their suitability to further study based on the parameters of the screen. Photophysical investigations of these four candidates with our deep blue emitter showed how three out of four of the complexes could achieve near ideal white light in the appropriate ratio of the complementary H-bonding fluorophore, while all four host-guest-complements show promising white-light results in polymer (PMMA) films.