Development of high energy density materials (HEDMs) which are more stable and release less toxic gases is of interest for military and aerospace applications. Density functional theory calculations on 42 azo-linked high-nitrogen HEDMs were used to determine trigger bonds and potential pathways for explosive decomposition. The challenge to studying energetic materials is the instantaneous reaction upon detonation which makes computational methods ideal for interpreting decomposition mechanisms. Trigger bonds are expected to have lower electron density and break to initiate decomposition. In azole-based HEDMs, the trigger bond to the azo is expected to break to form nitrogen gas and two azole-based radicals. To predict trigger bonds, Wiberg bond indices are used to provide a relative scale of comparison to a reference molecule (%ΔWBIs) with shared bond type, hybridization, and explosophore. %ΔWBIs are compared to experimental impact sensitivities and theoretical estimates determined from the electrostatic potential surfaces and balance parameters.

Assigning trigger bonds in novel high energy density materials using DFT and Wiberg bond indices

2019 Spring National Meeting

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