Issue 4, 2021

Suppression of isotopic polymorphism

Abstract

The 4-methylpyridine pentachlorophenol co-crystal is known to exhibit the unusual phenomenon of isotopic polymorphism—the hydrogenated form crystallises with triclinic symmetry whereas deuteration of the phenol leads to growth of a monoclinic form instead. We report the use of pressure to overcome the zero point energy difference that leads to the two forms, instead engineering the formation of a hydrogenated, monoclinic co-crystal. This form cannot be obtained via direct compression of the triclinic form, but can be recovered from a diamond anvil cell following pressure-induced growth from solution. Furthermore, with Density Functional Theory calculations, we outline the conditions under which the remaining triclinic–deuterated form might be obtained.

Graphical abstract: Suppression of isotopic polymorphism

Supplementary files

Article information

Article type
Paper
Submitted
10 Nov 2020
Accepted
19 Dec 2020
First published
21 Dec 2020

CrystEngComm, 2021,23, 769-776

Suppression of isotopic polymorphism

N. P. Funnell, D. R. Allan, A. G. P. Maloney, R. I. Smith, C. J. G. Wilson and S. Parsons, CrystEngComm, 2021, 23, 769 DOI: 10.1039/D0CE01636E

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