Issue 39, 2022

Rationalising the difference in crystallisability of two sulflowers using efficient in silico methods

Abstract

The molecular structures of the first and second generation sulflowers, sulflower and persulfurated coronene (PSC), are remarkably similar: carbon ring structures decorated with sulfur atoms, without any additional moiety. However, their crystallisability is starkly different, with sulflower easily forming well-characterised crystals, but with PSC only resulting in amorphous forms, despite extensive experimental efforts. Here this phenomenon is investigated using crystal structure prediction (CSP) methods to generate plausible structures on the lattice energy surface for both systems, followed by molecular dynamics and well-tempered metadynamics to investigate their persistence at finite temperature. Coherently with experimental observations the sulflower experimental form emerges as exceptionally stable under ambient conditions and persists in all dynamic simulations. However, all PSC structures transition to amorphous phases when subjected to a small amount of work. While CSP methods are commonly used to identify a shortlist of structures that a molecule could plausibly crystallise into, this work demonstrates, for the first time, the ability of in silico methods to predict whether a molecule can crystallise into any structure at all.

Graphical abstract: Rationalising the difference in crystallisability of two sulflowers using efficient in silico methods

Supplementary files

Article information

Article type
Communication
Submitted
07 Jul 2022
Accepted
31 Aug 2022
First published
14 Sep 2022
This article is Open Access
Creative Commons BY-NC license

CrystEngComm, 2022,24, 6830-6838

Rationalising the difference in crystallisability of two sulflowers using efficient in silico methods

I. J. Sugden, N. F. Francia, T. Jensen, C. S. Adjiman and M. Salvalaglio, CrystEngComm, 2022, 24, 6830 DOI: 10.1039/D2CE00942K

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