Understanding Aggregation-Induced Emission in Molecular Crystals: Insights from Theory

Davide Presti, Liam Wilbraham, Cecilia Targa, Frédéric Labat, Alfonso Pedone, Maria Cristina Menziani, Ilaria Ciofini, Carlo Adamo

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50 Scopus citations


Aggregation-induced emission can often be explained via the restriction of intramolecular rotation paradigm and/or excimer formation. The enhanced luminescence recently observed for aggregates of fluorenone derivatives are no exception. In this work, however, we use a recently developed excited-state electrostatic embedding technique to demonstrate that enhanced emission in diphenylfluorenone can be rationalized by considering a single-molecule process, in which the field induced by the crystalline environment at the excited state enhances the relative brightness of otherwise poorly emissive states, resulting in both enhanced fluorescence and a substantial bathochromic shift in comparison with emission in dilute solution. (Figure Presented).

Original languageEnglish (US)
Pages (from-to)5747-5752
Number of pages6
JournalJournal of Physical Chemistry C
Issue number10
StatePublished - Mar 16 2017

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Publisher Copyright:
© 2017 American Chemical Society.


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