Factors influencing hydrogen peroxide versus water inclusion in molecular crystals
Factors influencing hydrogen peroxide versus water inclusion in molecular crystals
复制标题
影响过氧化氢与分子晶体中水含量的因素
DOI：
10.1039/d1cp05765k
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发表时间：
2022
影响因子：
3.3
通讯作者：
Matzger, Adam J.
中科院分区：
文献类型：
--
作者：
Wiscons, Ren A.;Nikhar, Rahul;Szalewicz, Krzysztof;Matzger, Adam J.
在结晶过程中，水合物的形成通常是不可避免的，导致药物和能量的性能下降。在某些情况下，晶格中的水分子可以取代过氧化氢，提高药物的溶解度和炸药的爆炸性能。目前的工作比较水合物和过氧化氢溶剂化物在两个方面：（1）分析结构基序存在于晶体结构中访问从剑桥结构数据库和（2）开发势能面的水和过氧化氢与相关的固体状态的几何形状的官能团相互作用。通过阐明可以与过氧化氢和/或水的分子形成的局部相互作用的根本差异，这里提出的分析提供了用于形成过氧化氢溶剂合物的候选分子的设计和选择的基础。
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.