Year: 2026
Type: preprint
Abstract: This work presents a computationally guided approach to formulating white light emission from a series of Hbonded iridium phosphors and a complementary H-bonding fluorophore. We computationally investigated thirty new Ir(III) complexes that 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, identified 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 of the four complexes could achieve near ideal white light in the appropriate ratio of the complementary H-bonding fluorophore, while all four hostguest-complements show promising white-light results in polymer (PMMA) films.
Source: ChemRxiv
Institution: University of New Brunswick
Language: English
Subfield: Electrical and Electronic Engineering
Field: Engineering
Domain: Physical Sciences
Open Access status: green
Award: G6173062037
OpenAlex ID: W7214110971