Can solvated intermediates inform us about nucleation pathways? The case of β-pABA
File(s)
Published version
Author(s)
Type
Journal Article
Abstract
Classical nucleation theory teaches the idea that molecular clusters form and grow in solution and that depending on prevailing conditions there is a chance for some to grow large enough to overcome the interfacial energy penalty and become mature crystals. However, from such a kinetic analysis, nothing is learnt of the nature of the composition or the molecular packing in such clusters. As a means of addressing this shortcoming consideration has, in the past, been given to the idea that in certain systems crystallography may offer additional, structural, insights. From this approach the notions of ‘nucleation pathway’ or ‘nucleation transition state’ have become useful concepts around which to formulate hypotheses as to how clusters may yield specific molecular packing, resulting for example, in the observation of crystal polymorphs. Here we offer an in-depth crystallographic analysis related to the nucleation of the α and β polymorphs of para-aminobenzoic acid in an attempt to reveal the pathways leading to the two forms. Using a combination of CSD analyses, crystal structure prediction and targeted crystallizations we explore plausible solution pathways to these polymorphs and discuss our results in the light of known kinetic data for the nucleation and growth of this material.
Date Issued
2020-08-04
Date Acceptance
2020-07-29
Citation
CrystEngComm, 2020, 22 (43), pp.7447-7459
ISSN
1466-8033
Publisher
Royal Society of Chemistry
Start Page
7447
End Page
7459
Journal / Book Title
CrystEngComm
Volume
22
Issue
43
Copyright Statement
© The Royal Society of Chemistry 2020. This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence http://creativecommons.org/licenses/by-nc/3.0/.
License URL
Sponsor
Engineering & Physical Science Research Council (EPSRC)
Engineering & Physical Science Research Council (EPSRC)
Identifier
https://pubs.rsc.org/en/content/articlelanding/2020/CE/D0CE00970A#!divAbstract
Grant Number
EP/J014958/1
EP/J003840/1
Subjects
Inorganic & Nuclear Chemistry
0302 Inorganic Chemistry
0306 Physical Chemistry (incl. Structural)
0912 Materials Engineering
Publication Status
Published online
Date Publish Online
2020-08-04