Published in Henry Rzepa's Blog

In the previous post I described how hydronium hydroxide or H3O+…HO–, an intermolecular tautomer of water, has recently been observed captured inside an organic cage[cite]10.1002/chem.201406383[/cite] and how the free-standing species in water can be captured computationally with the help of solvating water bridges.

References

General ChemistryCatalysis

1,5‐Di(nitramino)tetrazole: High Sensitivity and Superior Explosive Performance

Published in Angewandte Chemie International Edition
Authors Dennis Fischer, Thomas M. Klapötke, Jörg Stierstorfer

AbstractHighly energetic 1,5‐di(nitramino)tetrazole and its salts were synthesized. The neutral compound is very sensitive and one of the most powerful non‐nuclear explosives to date. Selected nitrogen‐rich and metal salts were prepared. The potassium salt can be used as a sensitizer in place of tetracene. The obtained compounds were characterized by low‐temperature X‐ray diffraction, IR and Raman spectroscopy, multinuclear NMR spectroscopy, elemental analysis, and DSC. Calculated energetic performances using the EXPLO5 code based on calculated (CBS‐4M) heats of formation and X‐ray densities support the high energetic performances of the 1,5‐dinitraminotetrazolates as energetic materials. The sensitivities towards impact, friction, and electrostatic discharge were also explored.

General ChemistryCatalysisOrganic Chemistry

Unique Hydrogen‐Bonded Complex of Hydronium and Hydroxide Ions

Published in Chemistry – A European Journal
Authors Manuel Stapf, Wilhelm Seichter, Monika Mazik

AbstractH3O+ and OH−, formed by the self‐ionization of two coordinating water molecules during the crystal growing of a host molecule [1,3,5‐tris(hydroxymethyl)2,4,6‐triethylbenzene (1)], could be effectively stabilized by hydrogen‐bonding interactions with the preorganized hydroxy groups of three molecules of 1. The binding motifs observed in the complex (1)3⋅H3O+⋅HO− show remarkable similarity to those postulated for the hydrated hydronium and hydroxide ion complexes, which play important roles in various chemical, biological, and atmospheric processes, but their molecular structures are still not fully understood and remain a subject of intensive research.