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3125506 
Journal Article 
Singlet fission in pentacene dimers 
Zirzlmeier, J; Lehnherr, Dan; Coto, PB; Chernick, ET; Casillas, R; Basel, BS; Thoss, M; Tykwinski, R; Guldi, DM 
2015 
1 
Proceedings of the National Academy of Sciences of the United States of America
ISSN: 0027-8424
EISSN: 1091-6490 
112 
17 
5325-5330 
English 
25858954 
WOS:000353554000038 
Singlet fission (SF) has the potential to supersede the traditional solar energy conversion scheme by means of boosting the photon-to-current conversion efficiencies beyond the 30% Shockley-Queisser limit. Here, we show unambiguous and compelling evidence for unprecedented intramolecular SF within regioisomeric pentacene dimers in room-temperature solutions, with observed triplet quantum yields reaching as high as 156 ± 5%. Whereas previous studies have shown that the collision of a photoexcited chromophore with a ground-state chromophore can give rise to SF, here we demonstrate that the proximity and sufficient coupling through bond or space in pentacene dimers is enough to induce intramolecular SF where two triplets are generated on one molecule. 
acene oligomers; excited states; singlet fission; multireference perturbation theory; time-resolved spectroscopy