Understanding the polymorphism-dependent emission properties of molecular crystals using a refined QM/MM approach

Literature Information

Publication Date 2017-06-12
DOI 10.1039/C7CP03584E
Impact Factor 3.676
Authors

Yunzhi Li, Guoqiang Wang, Wei Li, Yue Wang, Shuhua Li


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Abstract

A refined QM/MM approach demonstrated that a monomer model is suitable for describing the emission spectra of crystals without the π⋯π stacking interaction. Whereas for the crystals with notable intermolecular π⋯π stacking interaction, the most stable trimer model (or at least a dimer model) should be used for accurately describing the corresponding emission spectra. This approach is applied to understand the emission properties of two kinds of organic polymorphs.

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Physical Chemistry Chemical Physics
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