Understanding Aggregation Induced Emission in Molecular Crystals: Insights from Theory

Journal of Physical Chemistry C 2017, 121 (10), 5747–5752

DOI: 10.1021/acs.jpcc.7b00488

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 when compared with emission in dilute solution.


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