Mapping structure–property relationships in a 6-oxo-verdazyl radical by variable pressure crystallography and density functional theory

Brookes, J.R.; Kumar, V.J.; Jones, I.M.; Summers, A.M.; Bird, S.A.; Low, P.J.; Moggach, S.A.; Spagnoli, D.

doi:10.1107/S2052520626006220

Acta Crystallographica Section B
Acta Crystallographica
Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS

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Figure 10
(a) Potential energy per pTolOV molecule, experimental XRD and RPBE-D3BJ optimized unit-cell volumes of pTolOV, with varying pressure. Note: the volume of the two HP phase points (in the green shaded area) have been doubled to match the experimental C2/c unit cell, instead of the primitive cell that was used during the optimization process. (b) The Γ-centred band gap of pTolOV with varying pressure.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 82| Part 4| August 2026|

https://doi.org/10.1107/S2052520626006220

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