A new framework for tuning singlet-triplet (S1/T1) gaps based on electrostatic interactions of the transition density is developed. Three widely applicable design rules for maximizing the singlet-triplet gap are derived: minimizing the number of electrons, localizing the excitation, and optimizing through-space interactions.
W. Zeng, C. Zhong, H. Bronstein, F. Plasser
Understanding and Tuning Singlet-Triplet (S1/T1) Energy Gaps in Planar Organic Chromophores
Angew Chemie Int Ed in print (2025), DOI: 10.1002/anie.202502485
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