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We present the novel observation that Duschinsky mixings can lead to the breakdown of Kasha's rule in a white light phosphor molecule, dibenzo[ b, d]thiophen-2-yl (4-chlorophenyl)methanone. Our theoretical analyses show the energy gap between the T 1 and T 2 states (0.48 eV) is too large to allow for any significant population of the T 2 state at room temperature and instead the faster intersystem crossing (ISC) between the S 1 and T 2 states is rather due to strong Duschinsky mixing, leading to the emission from the T 2 state as well. A second-order cumulant-based method has been used for the calculation of the ISC rate, which suggests 2 orders of magnitude faster ISC rates for S 1 → T 2 compared to those for S 1 → T 1 . We found that the carbonyl moiety of the S 1 and T 2 states of the molecule is significantly different with respect to bond angle and dihedral angles, engendering large displacements in selective normal modes, thus giving rise to strong Duschinsky mixing.

Strong Duschinsky Mixing Induced Breakdown of Kasha’s Rule in an Organic Phosphor