Factors influencing hydrogen peroxide versus water inclusion in molecular crystals

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Physical Chemistry Chemical Physics
Hydrate formation is often unavoidable during crystallization, leading to performance degradation of pharmaceuticals and energetics. In some cases, water molecules trapped within crystal lattices can be substituted for hydrogen peroxide, improving the solubility of drugs and detonation performance of explosives. The present work compares hydrates and hydrogen peroxide solvates in two ways: (1) analyzing structural motifs present in crystal structures accessed from the Cambridge Structural Database and (2) developing potential energy surfaces for water and hydrogen peroxide interacting with functional groups of interest at geometries relevant to the solid state. By elucidating fundamental differences in local interactions that can be formed with molecules of hydrogen peroxide and/or water, the analyses presented here provide a foundation for the design and selection of candidate molecules for the formation of hydrogen peroxide solvates.
This article was originally published in Physical Chemistry Chemical Physics. The version of record is available at: https://doi.org/10.1039/D1CP05765K. This article will be embargoed until 04/28/2023.
Wiscons, Ren A., Rahul Nikhar, Krzysztof Szalewicz, and Adam J. Matzger. 2022. “Factors Influencing Hydrogen Peroxide versus Water Inclusion in Molecular Crystals.” Physical Chemistry Chemical Physics 24 (18): 11206–12. https://doi.org/10.1039/D1CP05765K.