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Issue 27, 2017
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Understanding the polymorphism-dependent emission properties of molecular crystals using a refined QM/MM approach

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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.

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

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Publication details

The article was received on 27 May 2017, accepted on 12 Jun 2017 and first published on 12 Jun 2017


Article type: Communication
DOI: 10.1039/C7CP03584E
Citation: Phys. Chem. Chem. Phys., 2017,19, 17516-17520
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    Understanding the polymorphism-dependent emission properties of molecular crystals using a refined QM/MM approach

    Y. Li, G. Wang, W. Li, Y. Wang and S. Li, Phys. Chem. Chem. Phys., 2017, 19, 17516
    DOI: 10.1039/C7CP03584E

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