Crystal Growth & Design, Год журнала: 2025, Номер 25(5), С. 1394 - 1405
Опубликована: Фев. 24, 2025
Hydrogen peroxide is a source of active oxygen, which can optimize the negative oxygen balance energy compounds and improve their detonation properties due to formation crystalline peroxosolvates. This approach has been recently proposed but remains unexplored because number hydrogen adducts energetic very limited. Due its acidic nature, usually forms stable peroxosolvates with basic or amphoteric coformers. Herein, compounds, (nitropyrazolyl)furazanes C6H5N5O3·H2O2 (1·H2O2), C6H4N6O5·H2O2 (2·H2O2), 5(C5H2N6O5)·H2O2 (3·1/5H2O2), were obtained, crystal structures determined. Crystal packings 1–3 are based on same supramolecular synthon formed by molecule three adjacent In this unit, H2O2 bonds: one furazan ring as proton donor two pyrazolyl fragments both acceptor. Analysis metric parameters H-bonds in previously published isostructural hydrates 1·H2O 2·H2O indicates predominant nature Periodic density functional theory (DFT) calculations reveal that total sum bonds up 10 kJ mol–1 higher than bond acceptor, reflecting H2O2. The contribution molecules lattice resulting about 40–45%. 1·H2O2 exhibits improved estimated comparison unsolvated 1, whose structure was also
Язык: Английский