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Understanding Polymorphism-Dependent Emission Properties of Molecular Crystals with a Refined QM/MM Approach

Abstract

A refined QM/MM approach demonstrated that a monomer model is suitable for describing the emission spectra of the crystal without the π•••π stacking interaction. Whereas for the crystal with the notable intermolecular π•••π stacking interaction, the most stable trimer model (or at least 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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Publication details

The article was 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, Accepted Manuscript
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    Understanding Polymorphism-Dependent Emission Properties of Molecular Crystals with a Refined QM/MM Approach

    Y. Li, G. wang, W. Li, Y. Wang and S. Li, Phys. Chem. Chem. Phys., 2017, Accepted Manuscript , DOI: 10.1039/C7CP03584E

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