CAJ | 학술논문

根据CH4、BH3、NH3以及C2H4的结构特点,设计了7种新型叠氮类高氮含能化合物C(N3)4、B(N3)3和N(N3)3;CC(N3)4、BN(N3)4、NN(N3)4和CC(N3)6,在B3PW91/6-311 +G(d)水平下对上述化合物进行了构型优化、振动频率以及键级分析,计算结果表明,所有化合物均无虚频,为势能面上的稳定结构,理论计算的红外结果与现有的实验结果十分相符.键级结果表明中心原子形成的键相对较弱,为爆炸时可能的首发键.计算得到了目标化合物的生成热、密度、爆速和爆压.计算得到几乎所有分子的爆速和爆压都超过了HMX,在含能材料领域具有潜在的应用前景.
근거CH4、BH3、NH3이급C2H4적결구특점,설계료7충신형첩담류고담함능화합물C(N3)4、B(N3)3화N(N3)3;CC(N3)4、BN(N3)4、NN(N3)4화CC(N3)6,재B3PW91/6-311 +G(d)수평하대상술화합물진행료구형우화、진동빈솔이급건급분석,계산결과표명,소유화합물균무허빈,위세능면상적은정결구,이론계산적홍외결과여현유적실험결과십분상부.건급결과표명중심원자형성적건상대교약,위폭작시가능적수발건.계산득도료목표화합물적생성열、밀도、폭속화폭압.계산득도궤호소유분자적폭속화폭압도초과료HMX,재함능재료영역구유잠재적응용전경.
Seven high-nitrogen energetic compounds were devised:C( N3 )4,B( N3 )3,N( N3 )3 ; CC( N3 )4,BN( N3 )4,NN( N3)4 and CC( N3 )6,which are structurally similar to CH4,BH3,NH3 and C2H4.The molecular geometries,IR spectra,bond order and frontier orbital energies of these compounds were obtained at B3PW91/6-311 + G(d) level of theory.The calculated results show that they were stable on the related potential energy surface.The theoretical spectrum agreed well with the experimental value.According to the results of bond orders,we could predict that the possible primary decomposition reactions of the title compounds may be the elimination of azido group or the center bond breaking.The heat of formation,density and detonation performance of the above compounds were obtained.These results indicate that almost all titled compounds have potential applications in the field of high energy density materials.