期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 24, 期 18, 页码 11206-11212出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/d1cp05765k
关键词
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资金
- Army Research Office [W911NF-13-1-0387, W911NF-19-0114, W911NF-19-0117]
- DURIP [W911NF-16-0167]
- National Science Foundation [CHE-1900551]
This study compares hydrates and hydrogen peroxide solvates in terms of their structure, interaction, and impact on the performance of drugs and explosives. By analyzing crystal structures and potential energy surfaces, the research provides a foundation for designing and selecting candidate molecules for hydrogen peroxide solvates.
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.
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