N_n(CH)_(4-n)H_4(n=0～4)的结构与性质的理论研究  

Theoretical studies on the structures and properties of the isomers N_n(CH)_(4-n)H_4(n=0～4)

作　　者：徐伯华[1] 

机构地区：[1]长江师范学院化学系,涪陵408003

出　　处：《四川大学学报（自然科学版）》2009年第2期417-422,共6页Journal of Sichuan University(Natural Science Edition)

基　　金：重庆市教委自然科学基金(KJ071303)

摘　　要：采用密度泛函方法在B3LYP/6-311++G^(**)基组水平下优化了用(CH)_n(n=1～4)逐个取代N_4H_4中的N原子后所得到的10种N_4H_4及其取代化合物,并结合自然键轨道理论(NBO),分子中的原子(AIM)和G383对化合物的几何构型,成键特征,能量及稳定性,生成热进行了研究。同时对它们的原子电荷、偶极矩等进行分析。分析了碳氢取代后化合物含能性质的影响,结果表明:随着碳氢数增加,分子能量降低,G383计算结果显示随着分子中碳氢取代数增加,各含碳氢化合物的生成热降低,这样就说明了N_4H_4是种含能物质,其稳定性相对较强,能量密度也比CH搀杂后大。In the course of replacing N in the N_4H_4 series with CH groups, ten molecules were obtained. In this paper the ten molecules have been optimized at B3LYP/6-311++G^(**) level of density functional theory (DFT). AIM(Atoms In Molecules), NBO (Nature Bond Orbital) and G3B3 methods were used to discuss the relative stabilities and bond nature of these conformers. Some physicochemical properties of these molecules, such as the dipole moments, charges of atoms and heats of formation(HOF) were provided. The result indicates that the stabilities of these molecules were increasing with the number of CH groups replacing N of N_4H_4. N_4H_4 should be a kind of potential and novel energetic material, because of its higher HOF and higher density of energies.

关 键 词：氮氢化合物 密度函数理论 NBO AIM 

分 类 号：O64[理学—物理化学]