Density functional theory calculations were performed on a series of azo-based energetic materials to identiy the potential trigger bond, defined as a weakened bond that breaks to initiate explosive decomposition. Wiberg bond index analysis was used to compare the strengths of trigger bonds in these materials focusing on linkages to the bridging azo group, nitro groups, and bonds in the interior of rings relative to a reference bond of the same type. Features such as electron-withdrawing groups and non-planarity contribute to weakening of the azo linkage. Extended nitrogen chains within the molecules can shift the trigger bond to the interior of rings.

Computational identification of trigger bonds in azo-based energetic materials

ACS Fall 2021

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