Journal
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
Volume 55, Issue 45, Pages 14023-14027Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/anie.201607712
Keywords
cocrystals; density functional theory; nonlinear optics; organic crystals; photophysics
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Funding
- Ministry of Science and Technology of China [2016YFB04001100, 2013CB933403, 2013CB933504]
- National Natural Science Foundation of China [91222203, 91233205, 91433115, 51303185, 21473222]
- Chinese Academy of Sciences [XDB12030300]
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The spectroscopic and photophysical properties of organic materials in the solid-state are widely accepted as a result of their molecular packing structure and intermolecular interactions, such as J- and H-aggregation, charge-transfer (CT), excimer and exciplex. However, in this work, we show that Spe-F4DIB cocrystals (SFCs) surprisingly retain the energy levels of photoluminescence (PL) states of Spe crystals, despite a significantly altered molecular packing structure after cocrystallization. In comparison, Npe-F4DIB cocrystals (NFCs) with new spectroscopic states display different spectra and photophysical behaviors as compared with those of individual component crystals. These may be related to the molecular configuration in crystals, and we propose Spe as an intramolecular emissive material, thus providing a new viewpoint on light-emitting species of organic chromophores. Moreover, the nonlinear optical (NLO) properties of Npe and Spe are firstly demonstrated and modulated by cocrystallization. The established molecule-packing-property relationship helps to rationally control the optical properties of organic materials through cocrystallization.
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