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

Wei Zhang, Jinfeng Liu, Xinsheng Jin, Xinggui Gu, Xiao Cheng Zeng, Xiao He, Hui Li

Research output: Contribution to journalArticlepeer-review

6 Scopus citations

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.

Original languageEnglish (US)
Pages (from-to)11550-11555
Number of pages6
JournalAngewandte Chemie - International Edition
Volume59
Issue number28
DOIs
StatePublished - Jul 6 2020

Keywords

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

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)

Fingerprint Dive into the research topics of 'Quantitative Prediction of Aggregation-Induced Emission: A Full Quantum Mechanical Approach to the Optical Spectra'. Together they form a unique fingerprint.

Cite this