Computationally Accelerated Discovery of Efficient Dual Component White Light Emitters
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.
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BibTeX
@misc{jones2026computationally,
title = {{Computationally Accelerated Discovery of Efficient Dual Component White Light Emitters}},
author = {T.H. Jones and R.S. Horne and D.J. Graham and B.A. Blight and Barry Blight},
howpublished = {ChemRxiv},
year = {2026},
month = sep,
doi = {10.26434/chemrxiv.15009366/v1},
url = {https://chemrxiv.org/doi/full/10.26434/chemrxiv.15009366/v1},
note = {CC BY},
}
RIS
TY - UNPB
TI - Computationally Accelerated Discovery of Efficient Dual Component White Light Emitters
AU - T.H. Jones
AU - R.S. Horne
AU - D.J. Graham
AU - B.A. Blight
AU - Barry Blight
PY - 2026
DA - 2026/09/23
PB - ChemRxiv
DO - 10.26434/chemrxiv.15009366/v1
UR - https://chemrxiv.org/doi/full/10.26434/chemrxiv.15009366/v1
AB - 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.
ER -