Theoretical calculation on the interaction mechanism between 2,6‐diamino‐3,5‐dinitropyrazine‐1‐oxide and ammonium perchlorate

ABSTRACT

To determine the formation possibility of 2,6‐diamino‐3,5‐dinitropyrazine‐1‐oxide (LLM-105) /ammonium perchlorate (AP) mixed crystal, the dimer configuration of LLM-105/AP was screened. Three possible configurations (LLM-105/AP1, LLM-105/AP2, and LLM-105/AP3) were obtained, and the mixed crystal of LLM-105/AP and AP’/AP crystal were examined. The binding energy (E_bind), electrostatic potential (ESP), and electronic density topology (AIM) of the dimers of LLM-105/AP were evaluated. Then the radial distribution function (RDF) between nitrogen atoms and oxygen atoms specified in LLM-105/AP and the length distribution of trigger bonds was calculated. The results revealed the hydrogen bonds in those configurations of LLM-105/AP. The binding energy of the three configurations corresponded to 29.7363, 20.8283, and 19.2166 kcal·mol⁻¹. The sequence of the electron density ρ(r) at the bond critical point (BCP) was LLM-105/AP1 > LLM-105/AP2 > LLM-105/AP3. The noticeable peaks were observed in LLM-105/AP and AP’/AP at 0.11–0.31 nm. The L_max values in LLM-105/AP and AP’/AP were 0.1080 nm and 0.1086 nm, respectively. Therefore, it is possible for LLM-105 and AP to form a mixed crystal. The sensitivity of AP decreased with the addition of LLM-105. The zero oxygen balance could be reached at LLM-105: AP mass ratios between 50:50 and 40:60.

KEYWORDS:

• Ammonium perchlorate
• LLM-105
• density functional theory
• molecular dynamics