Mechanistic Investigation of the Formation of Isowurzitane Molecular Cages

Abstract. Some of the highest performing energetic materials (EM) known owe their energetic properties to three-dimensional (3D) molecular cage-like structures. Of the EMs of interest, IsoWurziatne (IW) structures are formed from simple and common materials, such as glyoxal and benzylamine. While the synthesis of these IW structures are known, little is understood about the mechanism of how and why these inert building blocks come together to form these cages. Herein we examined the mechanism and kinetics of IW formation using both experimental and computational techniques.