Issue 12, 2014

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

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

Supplementary files

Article information

Article type
Paper
Submitted
20 Nov 2013
Accepted
23 Jan 2014
First published
24 Jan 2014

Phys. Chem. Chem. Phys., 2014,16, 5545-5552

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

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements