Quantitative Prediction of Aggregation-Induced Emission : A Full Quantum Mechanical Approach to the Optical Spectra

Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review

20 Scopus Citations
View graph of relations

Author(s)

  • Wei Zhang
  • Jinfeng Liu
  • Xinsheng Jin
  • Xinggui Gu
  • Xiao He
  • Hui Li

Detail(s)

Original languageEnglish
Pages (from-to)11550-11555
Journal / PublicationAngewandte Chemie - International Edition
Volume59
Issue number28
Online published13 Mar 2020
Publication statusPublished - 6 Jul 2020
Externally publishedYes

Abstract

Full quantum mechanical (FQM) calculation of the excited state of aggregation-induced-emission (AIE) materials is highly sought but still a challenging task. Herein, we employed the recently developed electrostatically embedded generalized molecular fractionation (EE-GMF) method, a method based on the systematic fragmentation approach, to predict, for the first time, the spectra of a prototype AIE fluorophore: di(p-methoxylphenyl)dibenzofulvene (FTPE). Compared to the single molecular or QM/MM calculations, the EE-GMF method shows significantly improved accuracy, nearly reproducing the experimental optical spectra of FTPE in both condensed phases. Importantly, we show that the conventional restriction of the intramolecular rotation mechanism cannot fully account for AIE, whereas the two-body intermolecular quantum mechanical interaction plays a crucial role in AIE.

Research Area(s)

  • absorption spectroscopy, aggregation-induced emission, calculational methods, emission spectroscopy, fluorophores

Citation Format(s)

Quantitative Prediction of Aggregation-Induced Emission: A Full Quantum Mechanical Approach to the Optical Spectra. / Zhang, Wei; Liu, Jinfeng; Jin, Xinsheng et al.
In: Angewandte Chemie - International Edition, Vol. 59, No. 28, 06.07.2020, p. 11550-11555.

Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review