Issue 27, 2017

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

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

Supplementary files

Article information

Article type
Communication
Submitted
27 May 2017
Accepted
12 Jun 2017
First published
12 Jun 2017

Phys. Chem. Chem. Phys., 2017,19, 17516-17520

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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