Charge-Transfer Luminescence in a Molecular Donor-Acceptor Complex: Computational Insights

Aaron Forde, Victor M. Freixas, Sebastian Fernandez-Alberti, Amanda J. Neukirch, Sergei Tretiak

Research output: Contribution to journalArticlepeer-review

1 Citation (Scopus)


Donor-acceptor molecular complexes are a popular class of materials utilizing charge-transfer states for practical applications. A recent class of donor-acceptor dyads based on the fluorescent BODIPY functionalized with triphenylamine (TPA) shows the peculiar property of dual fluorescence. It is hypothesized that instead of the sensitized charge-transfer state being optically dark, it provides an additional bright radiative pathway. Here we use time-dependent density functional theory to characterize the energetic alignment of excitonic and charge-transfer states in a BODIPY-TPA molecular complex. We observe that using a long-range exchange corrected functional in combination with state-specific solvation scheme gives a qualitatively correct alignment of the exciton and charge-transfer states and an enhancement in oscillator strength for the equilibrium solvated charge-transfer state, in agreement with experiment. This work provides rationalization of charge-transfer state emission and provides a foundation to explore charge-transfer using ab initio excited-state nonadiabatic dynamics.

Original languageEnglish
Pages (from-to)8755-8760
Number of pages6
JournalJournal of Physical Chemistry Letters
Issue number37
Publication statusPublished - 22 Sep 2022
Externally publishedYes


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