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Quantitative Prediction of Aggregation‐Induced Emission: A Full Quantum Mechanical Approach to the Optical Spectra by Zhang, Wei; Liu, Jinfeng; Jin, Xinsheng; Gu, Xinggui; Zeng, Xiao Cheng; He, Xiao; Li, Hui is a Chemistry article available to read on EtoBox.
What is Quantitative Prediction of Aggregation‐Induced Emission: A Full Quantum Mechanical Approach to the Optical Spectra about?
## 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.
Who reads Quantitative Prediction of Aggregation‐Induced Emission: A Full Quantum Mechanical Approach to the Optical Spectra?
It is typically read by researchers, students, and practitioners in Chemistry.
- Author
- Zhang, Wei; Liu, Jinfeng; Jin, Xinsheng; Gu, Xinggui; Zeng, Xiao Cheng; He, Xiao; Li, Hui
- Publisher
- John Wiley and Sons; Wiley (John Wiley & Sons); John Wiley & Sons Ltd.; Wiley; Research Square (ISSN 0044-8249)
- Published
- 2020
- Language
- EN
- Field
- Chemistry (Physical Sciences)