External electric field-induced molecular structural evolution and electronic response of BITE-101: a multiscale investigation from molecules to crystals

Abstract

The effects of an EEF on the novel energetic material BITE-101 were investigated through computational analyses. Analyses were performed using Dmol3 and Gaussian 16 for both crystalline BITE-101 and isolated molecules. Key findings include the following: Single Molecule: the trigger bond (N4–N5) was shortened, BDE was increased, and thermal stability was enhanced by a positive X-direction EEF. A decreased HOMO–LUMO gap (ΔE) was observed under a negative X-direction EEF, leading to degraded chemical stability. A U-shaped curve was exhibited by the total dipole moment under bidirectional electric fields. Crystal: trigger bond elongation (N4–N5) was induced, the bandgap was reduced, and chemical stability was lowered by EEF along [100], [010], and [001]. Sensitivity was ranked as [001] > [100] > [010] based on the bandgap reduction magnitude. The most drastic destabilization was induced by [001] oriented EEF. Directional EEF modulation was demonstrated as a viable strategy for tailoring BITE-101 stability and reactivity. Insights into designing electric-field-responsive energetic systems were provided by these findings.