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

This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence. You can use material from this article in other publications, without requesting further permission from the RSC, provided that the correct acknowledgement is given and it is not used for commercial purposes.

To request permission to reproduce material from this article in a commercial publication, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party commercial publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements