3 years ago

Diagrammatic Exciton Basis Theory of the Photophysics of Pentacene Dimers

Diagrammatic Exciton Basis Theory of the Photophysics of Pentacene Dimers
Sumit Mazumdar, Souratosh Khan
Covalently linked acene dimers are of interest as candidates for intramolecular singlet fission. We report many-electron calculations of the energies and wave functions of the optical singlets, the lowest triplet exciton, and the triplet–triplet biexciton, as well as the final states of excited state absorptions from these states in a family of phenyl-linked pentacene dimers. While it is difficult to distinguish the triplet and the triplet–triplet from their transient absorptions in the 500–600 nm region, by comparing theoretical transient absorption spectra against earlier and very recent experimental transient absorptions in the near- and mid-infrared, we conclude that the end product of photoexcitation in these particular bipentacenes is the bound triplet–triplet and not free triplets. We predict additional transient absorptions at even longer wavelengths, beyond 1500 nm, to the equivalent of the classic 21Ag in linear polyenes.

Publisher URL: http://dx.doi.org/10.1021/acs.jpclett.7b01829

DOI: 10.1021/acs.jpclett.7b01829

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