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在HF/6-31G*和B3LYP/6-31G*基组水平上,对硝酸乙酯(EN)、硝酸正丙酯(NPN)、硝酸异丙酯(IPN)、硝酸异辛酯(EHN)和四甘醇二硝酸酯(TEGDN)五种炸药敏化剂进行理论计算,研究了标题物的分子结构、电子结构和能量等方面的性质.基于Mulliken布居和键长分析,五种硝酸酯分子的热分解始于O2—N3键的断裂,且由Mulliken电荷分布推知分子热解产生NO2气体.在分析前线轨道能(EHOMO,ELUMO)和能量差(ΔE)的基础上对五种硝酸酯的相对热稳定性大小进行了评估.由等键反应获得的EN、IPN、NPN、EHN和TEGDN的标准生成热分别是-155.972、-190.896、-175.279、-272.376和-790.733kJ·mol-1.
Ethyl nitrate (EN), n-propyl nitrate (NPN), isopropyl nitrate (IPN), and isooctyl nitrate (EHN) were measured at HF / 6-31G * and B3LYP / 6-31G * And tetraethylene glycol dinitrate (TEGDN) were calculated theoretically, and the molecular structure, electronic structure and energy properties of title compounds were studied.Based on the Mulliken population and bond length analysis, five nitrate esters The thermal decomposition of the molecule begins with the cleavage of the O2-N3 bond, and it is deduced from the Mulliken charge distribution that the molecular pyrolysis produces NO2 gas. Based on the analysis of the EHOMO, ELUMO and the energy difference (ΔE) The standard heat of formation of EN, IPN, NPN, EHN and TEGDN obtained by the isoprene reaction were -155.972, -190.896, -175.279, -272.376 and -790.733 kJ · mol -1, respectively .