Theoretical study of interactions between 2,2-Bis (ethylferrocenyl) propane and ammonium perchlorate at low temperature

Highlights: • The binding energy of the 'top' mode is greater than that of the 'side' mode. • Electron transfer ability of the 'top' mode is weaker than that of the 'side' mode. • GFP/H⁺ and GFP/${\text{NH}}_4^{+}$ interactions cause GFP to be easily oxidized. • Interactions are affected by AP grain size and AP crystal surface direction. In order to explore the interaction mechanism between 2,2-Bis (ethylferrocenyl) propane (GFP) and ammonium perchlorate (AP) at low temperature (below 250 °C), all the possible intermolecular interactions between GFP and AP were calculated. The calculations were performed in single molecule, cluster and slab models. The calculation results show that the interactions between GFP and AP at low temperature mainly come from GFP/H⁺ and GFP/NH₄⁺ pair interactions. We speculate that the interaction mechanism between GFP and AP at low temperature is that GFP/H⁺ or GFP/NH₄⁺ interactions cause GFP to be protonated, and then protonated GFP is to further oxidized.