Understanding the polymorphism-dependent emission properties of molecular crystals using a refined QM/MM approach
Literature Information
Yunzhi Li, Guoqiang Wang, Wei Li, Yue Wang, Shuhua Li
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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![4,4-Difluoro-2-methyl-1-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-proline structure 4,4-Difluoro-2-methyl-1-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-proline structure](https://static.chemtradehub.com/structs/119/1194032-23-9-f426.webp)

