期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 16, 期 12, 页码 5545-5552出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c3cp54910k
关键词
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资金
- National Natural Science Foundation of China [21290190, 21103097, 21121004, 91233105]
- Ministry of Science and Technology of China [2013CB834703, 2013CB933503, 2011CB808400]
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.
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