Issue 35, 2024

Accurate & cheap calculations of the lowest triplet state energy: an experimentalist's guide

Abstract

Triplet–triplet annihilation and singlet fission are bimolecular processes which can be exploited in a range of technological applications. These processes involve the first excited singlet and triplet states (S1 and T1), and have restrictions on their relative energies. While singlet–singlet energy differences are easily measured using optical spectroscopy, the singlet–triplet energy gap is less amenable to experiment. We report a computationally inexpensive method for the calculation of the energy of the lowest singlet–triplet transition for a range of extended π chromophores. Excellent correlation (mean absolute displacement ≲0.05 eV) between experiment and calculation is achieved for a wide range of molecules without requiring zero point energy calculations. This provides the experimental chemist with the necessary tools to accurately predict T1 energies for novel molecules that are candidates for triplet–triplet annihilation or singlet fission.

Graphical abstract: Accurate & cheap calculations of the lowest triplet state energy: an experimentalist's guide

Supplementary files

Article information

Article type
Paper
Submitted
31 May 2024
Accepted
18 Jul 2024
First published
22 Jul 2024

J. Mater. Chem. C, 2024,12, 13884-13891

Accurate & cheap calculations of the lowest triplet state energy: an experimentalist's guide

M. J. Y. Tayebjee, K. L. K. Lee and T. W. Schmidt, J. Mater. Chem. C, 2024, 12, 13884 DOI: 10.1039/D4TC02241F

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