TY - JOUR
T1 - Understanding Aggregation-Induced Emission in Molecular Crystals
T2 - Insights from Theory
AU - Presti, Davide
AU - Wilbraham, Liam
AU - Targa, Cecilia
AU - Labat, Frédéric
AU - Pedone, Alfonso
AU - Menziani, Maria Cristina
AU - Ciofini, Ilaria
AU - Adamo, Carlo
N1 - Publisher Copyright:
© 2017 American Chemical Society.
PY - 2017/3/16
Y1 - 2017/3/16
N2 - 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).
AB - 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).
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U2 - 10.1021/acs.jpcc.7b00488
DO - 10.1021/acs.jpcc.7b00488
M3 - Article
AN - SCOPUS:85018477238
VL - 121
SP - 5747
EP - 5752
JO - Journal of Physical Chemistry C
JF - Journal of Physical Chemistry C
SN - 1932-7447
IS - 10
ER -