Abstract: Isomerization mechanism and conformation transformation of triazane were studied by quantum chemistry computation. The relationship between the energy and the conformation was obtained by a relaxed scan for all possible dihedral angles of triazane. By means of atoms in molecules (AIM) computation, the increase and decrease of the charge density of bond critical point and the positive and negative variation of its Laplace value induced by conformation can be obtained, which may provide clear information for the change, break, and formation of the nitrogen-nitrogen or nitrogen-hydrogen bond. Nature bond orbital (NBO) analysis revealed that the energy of isomer was increased by the steric effects, and it is decreased by the hyperconjugation effects. The relative stabilities of isomers can be attributed to the steric and hyperconjugation effects.

Key words: Triazane, Isomerization, Conformation, AIM, NBO