季戊四醇四硝酸酯及其五氟硫基衍生物性能的理论研究

摘要

Four pentafluorosulfanyl deriviatives of pentaerythritol tetranitrate (PETN),including pentaerythritol pentafluorosulfanyl trinitrate (PPTN),pentaerythritol dipentafluoro-sulfanyl dinitrate (PDPDN),pentaerythritol tripentafluorosulfanyl nitrate (PTPN) and tetraen-tafluorosulfanyl neopentane (TPNT),were studied by the B3LYP method with the basis set 6-31G *.Their molecular geometries were optimized and vibrational analyses were performed.Densities,thermodynamic functions and detonation performances were estimated.The bond dissociation energy (EBD) of the possible trigger bond was also predicted.Results show that,PPTN has the higher density and better detonation performance among these five compounds.Stability of PPTN is better than that of PETN.With the increase in the number of pentafluorosulfanyl group,the densities would become larger but the detonation velocity and detonation pressure would decrease beyond a certain point of pentaquorosulfanyl groups lead to.Energy and stability values of PPTN satisfy the requirements for the high energetic density compounds.%运用密度泛函B3LYP方法,以6-31G *为基组,对季戊四醇四硝酸酯(PETN)和它的4个五氟硫基(-SF5)取代物五氟硫基季戊三醇三硝酸酯(PPTN)、二-五氟硫基季戊二醇二硝酸酯(PDPDN)、三-五氟硫基季戊醇硝酸酯(PTPN)和四-五氟硫基季戊烷(TPNT)进行了研究,优化了它们的分子几何构型,进行了振动频率分析,计算预测了它们的密度、热力学函数、爆轰性能和可能的热分解引发键的解离能.结果表明,5种化合物中,PPTN的密度和爆轰性能更好,且PPTN的稳定性优于PETN;随着-SF5数目的增多,化合物的密度增大;但-SF5数目过多时,化合物的爆速和爆压反而降低.PPTN的能量和稳定性满足高能量密度化合物(HEDC)的指标要求.