Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 13, Issue 41, Pages 18615-18625Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c1cp21246j
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Funding
- PRIN Project Tracking ultrafast photoinduced intra- and intermolecular processes in natural and artificial photosensors [JKBBK4]
- Fondazione CARIPLO Nanostrutture organiche ed ibride per la conversione dell'energia solare (SOLCO)
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Quantum chemical calculations (DFT, TDDFT and ZINDO/S) of singlet and triplet exciton couplings are presented and discussed for some acene derivatives (such as anthracene, tetracene, 9,10-di(phenyl) anthracene and 9,10-bis(phenylethynyl) anthracene). An accurate excited state single molecule characterization has been carried out followed by an analysis of the inter-molecular excitonic interactions, taking place in the crystalline phase. These have been correlated to exciton coupling terms obtaining guidelines for the choice of molecular materials with large exciton couplings. Such organic systems are likely to show multiexciton processes such as singlet fission (SF) and triplet-triplet annihilation (TTA) which are useful in energy conversion phenomena to be exploited in photonic and optoelectronic devices.
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