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Issue 12, 2014
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Aggregation induced blue-shifted emission – the molecular picture from a QM/MM study

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Abstract

In general, optical emission in the solid-state is red-shifted with respect to the solution phase. A series of recently synthesized compounds exhibits aggregation induced blue-shifted emission (AIBSE) phenomena. By employing a polarizable continuum model (PCM) and a hybrid quantum mechanics/molecular mechanics (QM/MM) approach, we investigate the excited-state electronic structures of some typical AIE-active molecules both in solvents and in aggregates at the time-dependent density functional theory (TD-DFT) level. It is found that the AIBSE phenomena originate from the smaller reorganization energy in aggregates than in the solution phase, as evidenced through the restricted structural relaxation, planarization in the excited state, and freezing of low-frequency out-of-plane twists in the transition state.

Graphical abstract: Aggregation induced blue-shifted emission – the molecular picture from a QM/MM study

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Article information


Submitted
20 Nov 2013
Accepted
23 Jan 2014
First published
24 Jan 2014

Phys. Chem. Chem. Phys., 2014,16, 5545-5552
Article type
Paper
Author version available

Aggregation induced blue-shifted emission – the molecular picture from a QM/MM study

Q. Wu, T. Zhang, Q. Peng, D. Wang and Z. Shuai, Phys. Chem. Chem. Phys., 2014, 16, 5545
DOI: 10.1039/C3CP54910K

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