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OPTIMIZATION OF DFT METHODS AND BASIS SETS TO INVESTIGATE THE DECOMPOSITION OF NOVEL HEDMS

Density functional theory (DFT) was used to understand the shock sensitivity on the properties of high energy density materials (HEDMs) using 1-(2-nitro2-azapropyl)-5H-tetrazole as a test molecule due to its small size and similar explosive properties to more common explosive compounds such as hexahydro-1,3,5-trinitro1,3,5-triazine (RDX), octahydro-1,3,5,7-tetranitro-1,3,5,7-tetraazocine (HMX). Levels of theory and basis sets were investigated in order to determine accurate bond distances and IR frequencies. Shock sensitivity studies also were implemented to determine decomposition pathways of energetic materials by describing their structural properties (i.e. phase change, packing, orientation) under pressure. It was determined the BP86 level of theory paired with a TZVP basis set gives comparable bond distances and frequencies to experimental data.