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Suppression of isotopic polymorphism

DOI: 10.1039/D0CE01636E DOI Help

Authors: Nicholas P. Funnell (University of Oxford) , David Robert Allan (Diamond Light Source) , Andrew G. P. Maloney (The University of Edinburgh) , Ronald Smith (ISIS Neutron and Muon Facility) , Cameron J G Wilson (The University of Edinburgh) , Simon Parsons (The University of Edinburgh)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: Crystengcomm

State: Published (Approved)
Published: December 2020

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.

Subject Areas: Chemistry

Instruments: I19-Small Molecule Single Crystal Diffraction

Added On: 06/01/2021 13:22

Discipline Tags:

Organic Chemistry Chemistry

Technical Tags:

Diffraction Single Crystal X-ray Diffraction (SXRD)