Factors influencing hydrogen peroxide versus water inclusion in molecular crystals

Abstract

Crystallographic hydrogen-bonding interaction geometries and energies between water or hydrogen peroxide and small molecules representing six functional group classes were determined to develop strategies towards hydrogen peroxide solvate formation.

Morphological and Electrical Features of Porous Silicon Prepared by Metal-Induced Chemical Etching

“…These phenomena are caused by the stronger hydrogen bonds between H 2 O 2 molecules than those in water molecules. Therefore, as 'б' increases, the hydrogen bonds increase, and the bonding between the molecules in the liquid state will be stronger, increasing internal friction [25].…”

Establishing the Analogy between Hydrates and Peroxosolvates: Cambridge Structural Database Analysis of Pyridyl Hydrates Yields New Peroxosolvates

“…21−24 Pyridine was selected as a test case for an sp 2 nitrogen-containing aromatic ring that would likely yield coformers due to the large number of pyridine-containing hydrates in the CSD (over a thousand) and its predicted strong interactions with hydrogen peroxide. 25 Additionally, despite the large number of hydrates, there are only two examples of organic peroxosolvates with a pyridinecontaining coformer (SEMXIU 26 and UKEFEV 27 ), and in only one case, 2,3,5,6-tetrakis(pyridin-2-yl)pyrazine, do close contacts exist between the pyridine sp 2 nitrogen and H 2 O 2 (the four pyridyl groups accept hydrogen bonds from H 2 O 2 ). To focus on a tractable set of molecules, the results of the CSD search were further evaluated to identify commercially available compounds that will likely form peroxosolvates based on the hydrogen bonding in their hydrate structure.…”

“…Common sp 2 nitrogen-containing moieties in energetic compounds include five- and six-membered heterocycles with one or more nitrogen on the ring (including triazoles, tetrazoles, pyrazines, and triazines). − Pyridine was selected as a test case for an sp 2 nitrogen-containing aromatic ring that would likely yield coformers due to the large number of pyridine-containing hydrates in the CSD (over a thousand) and its predicted strong interactions with hydrogen peroxide . Additionally, despite the large number of hydrates, there are only two examples of organic peroxosolvates with a pyridine-containing coformer (SEMXIU and UKEFEV), and in only one case, 2,3,5,6-tetrakis­(pyridin-2-yl)­pyrazine, do close contacts exist between the pyridine sp 2 nitrogen and H 2 O 2 (the four pyridyl groups accept hydrogen bonds from H 2 O 2 ).…”

Peroxosolvate discovery method leads to first cocrystal with three energetic components

“…[4][5][6][7][8] As such, the intermolecular solid-state interactions of H 2 O 2 are actively researched and models for peroxosolvate discovery are emerging. [9][10][11][12] Among these, the analysis of hydrogen bonding (H-bond) interactions within reported hydrate structures to identify targets for peroxosolvate formation has shown some success. 13 EM research is particularly well-poised to take advantage of this model.…”