关键词: 氮氢化合物, 密度泛函理论, 相对稳定性, 键长, 生成热

Density function b3lyp method with 6-311＋＋G** basis set was applied to study 15 N₆H₆ hydronitrogen compounds. Theories of NBO (nature bond orbital) and AIM (atoms in molecules) were used to discuss bond nature and relative stabilities of such conformers. The result indicates that the hyperconjugation effect from lone pairs on nitrogen atoms to germinal N—N bonds can play an important role in the N—N bond length. The N—N bond length displays reverse dependence on the charge density in bond critical points obtained from AIM. Furthermore, the NBO calculation implies that relative stabilities of all 15 conformers can be attributed to the steric and hyperconjugation effects. In addi-tion, the result derived from G3MP2 shows that the heats of formation of all conformers are positive and heats of formation of ring conformers are greater than those of chain conformers.

Key words: hydronitrogen compound, density functional theory, relative stability, bond length, heat of formation