Issue 18, 2022

Factors influencing hydrogen peroxide versus water inclusion in molecular crystals

Abstract

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.

Graphical abstract: Factors influencing hydrogen peroxide versus water inclusion in molecular crystals

Supplementary files

Article information

Article type
Paper
Submitted
17 Dec 2021
Accepted
17 Apr 2022
First published
28 Apr 2022

Phys. Chem. Chem. Phys., 2022,24, 11206-11212

Author version available

Factors influencing hydrogen peroxide versus water inclusion in molecular crystals

R. A. Wiscons, R. Nikhar, K. Szalewicz and A. J. Matzger, Phys. Chem. Chem. Phys., 2022, 24, 11206 DOI: 10.1039/D1CP05765K

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