Jump to main content
Jump to site search

Issue 12, 2014
Previous Article Next Article

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

Author affiliations

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

Back to tab navigation
Please wait while Download options loads

Supplementary files

Publication details

The article was received on 20 Nov 2013, accepted on 23 Jan 2014, published on 24 Jan 2014 and first published online on 24 Jan 2014


Article type: Paper
DOI: 10.1039/C3CP54910K
Citation: Phys. Chem. Chem. Phys., 2014,16, 5545-5552
  •   Request permissions

    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

Search articles by author