Abstract
Combined structural, photophysical, and quantum-chemical studies at the quantum mechanics/molecular mechanics (QM/MM) level precisely reveal the structure-property relationships in a mixed-stack donor-acceptor cocrystal, which displays vibronically structured fluorescence, strongly red-shifted against the spectra of the parent donor and acceptor, with high quantum yield despite the pronounced CT character of the emitting state. The study elucidates the reasons for this unusual combination, quantifies the ordering and nature of the collective excited singlet and triplet state manifold, and details the deactivation pathways of the initially created Franck-Condon state.
Original language | English |
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Pages (from-to) | 3682-3687 |
Number of pages | 6 |
Journal | Journal of Physical Chemistry Letters |
Volume | 6 |
Issue number | 18 |
Early online date | 31 Aug 2015 |
DOIs | |
Publication status | Published - 17 Sept 2015 |
Keywords
- Organic semiconductors
- Optoelectronics
- Luminescent cocrystal
- Charge transfer
- Photophysics