Issue 23, 2016

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

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

Supplementary files

Article information

Article type
Paper
Submitted
24 Dec 2015
Accepted
14 Apr 2016
First published
21 Apr 2016
This article is Open Access
Creative Commons BY-NC license

CrystEngComm, 2016,18, 4420-4430

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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