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Issue 23, 2016
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Energy barriers and mechanisms in solid–solid polymorphic transitions exhibiting cooperative motion

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Abstract

Understanding solid–solid polymorphic transitions within molecular crystals on the molecular scale is a challenging task. It is, however, crucial for the understanding of transitions that are thought to occur through cooperative motion, which offer an interesting perspective for future applications. In this paper, we study the energy barriers and mechanisms involved in the β → α DL-norleucine transition at the molecular scale by applying different computational techniques. We conclude that the mechanism of the transition is a cooperative movement of bilayers through an intermediate state. The results indicate that local fluctuations in the conformations of the aliphatic chains play a crucial role in keeping the cooperative mechanism sustainable at large length scales. We have characterized the intermediate state.

Graphical abstract: Energy barriers and mechanisms in solid–solid polymorphic transitions exhibiting cooperative motion

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Publication details

The article was received on 24 Dec 2015, accepted on 14 Apr 2016 and first published on 21 Apr 2016


Article type: Paper
DOI: 10.1039/C5CE02550H
Citation: CrystEngComm, 2016,18, 4420-4430
  • Open access: Creative Commons BY-NC license
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    Energy barriers and mechanisms in solid–solid polymorphic transitions exhibiting cooperative motion

    J. A. van den Ende, B. Ensing and H. M. Cuppen, CrystEngComm, 2016, 18, 4420
    DOI: 10.1039/C5CE02550H

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