氢键
化学
高氯酸铵
二聚体
Crystal(编程语言)
密度泛函理论
晶体结构
结晶学
物理化学
计算化学
有机化学
分子
计算机科学
燃烧
程序设计语言
作者
Jiake Fan,Baoyun Ye,Chongwei An,Jingyu Wang
标识
DOI:10.1080/07370652.2021.1948150
摘要
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 (Ebind), 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 Lmax 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.
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