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Tuning the Electronic and Optical Properties of Phenoxaborin Based Thermally Activated Delayed Fluorescent Materials: A DFT Study

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Abstract

The electronic and optoelectronic properties of molecules constituted by benzene as linker, phenoxaborin as acceptor coupled with different types of donor moieties are investigated using the density functional theoretical method. The energy gap between the first excited singlet and triplet states (ΔEST) of the designed molecules (1–9) is found to be less than 0.5 eV suggesting them as ideal candidates for thermally activated delayed fluorescence (TADF) emitters. The analysis of frontier molecular orbitals of the molecules revealed a minimum spatial overlap between highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) in favor of the small values of ΔEST. Among the molecules studied, the one in which dihydrophenazine acts as the donor has the lowest value of ΔEST. All designed molecules are good electron transporters. The non-linear optical properties of the molecules are also examined.

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The coordinates of the optimized geometries are provided in the supporting information.

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Acknowledgements

Paras acknowledges Council of Scientific and Industrial Research (CSIR), New Delhi for the fellowship. CNR is grateful to the Scientific and Engineering Research Board (SERB) for the Research Grant EMR/2016/008024. The authors acknowledge Indian Institute Technology Roorkee for the infrastructure.

Funding

C. N. Ramachandran: Science and Engineering Research Board (SERB), Research Grant: EMR/2016/008024.

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  1. Department of Chemistry, Indian Institute of Technology Roorkee, Roorkee, 247667, Uttarakhand, India

    Paras & C. N. Ramachandran

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CNR conceived the investigation. Paras performed the calculations. Both authors analyzed the results and wrote the manuscript.

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Correspondence to C. N. Ramachandran.

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Paras, Ramachandran, C.N. Tuning the Electronic and Optical Properties of Phenoxaborin Based Thermally Activated Delayed Fluorescent Materials: A DFT Study. J Fluoresc (2024). https://doi.org/10.1007/s10895-023-03545-0

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