摘要
为得到综合性能优良的高能量密度材料,设计了氧桥苦基呋咱系列化合物苦基-(3-硝基呋咱基-4)醚(FOP)、双(3-硝基呋咱基-4)苦基醚(DFOP)和叁(3-硝基呋咱基-4)苦基醚(TFOP)。采用B3LYP/6-31G方法、Kamlet公式及H50经验公式对3种化合物进行了密度、生成焓、爆轰性能及稳定性预估。结果表明,硝基呋咱单元的引入可以大大提高钝感苦基类化合物的密度、生成焓及爆轰性能;苦基的引入可以提高呋咱类化合物的稳定性。
In order to obtain high energy density materials with good properties, picryl furazan compounds with oxy bridges were designed. These compounds were picryl （3-nitrofurazan-4） ether （FOP）, bis （3-nitrofurazan-4） picryl ether （DFOP） and tri （3-nitrofurazan-4） picryl ether （TFOP） . The densities of formation, enthalpies, detonation properties and stabilities of these compounds were calculated by B3LYP/6-31G method, Kamlet formula and experiential formula of H50. The results show that ,the density, enthalpy of formation and detonation property of obtuse picryl compounds increased when introducing nitrofurazan unit to the compounds. The stabilities of furazan compounds can be improved when introducing picryl to the compounds.
出处
《火炸药学报》
EI
CAS
CSCD
北大核心
2009年第3期38-40,49,共4页
Chinese Journal of Explosives & Propellants
关键词
计算化学
苦基呋咱醚
高能量密度材料
呋咱化合物
性能预估
computation chemistry
picryl furazan ether
high energy density materials furazan compounds properties prediction
