关键词: 腈基四唑衍生物, Ab initio, 分子几何, 稳定性, 热力学性质

Abstract:

Full optimizations of geometry and single point calculations at HF/6-31G* and MP2/6-31G* HF/6-31G* levels respectively have been performed for seven hydrazinotetrazoles. The result shows that the tetrazole ring is practically planar and the hydrazino groups are not co-planar with the ring. There are no parallel relations between bond length and overlap population. N1 and N4 atoms on the ring are more negatively charged and are readily protonated. 1H-forms of hydrazinotetrazole and neutral molecules have smaller HOMO-LUMO energy gaps than 2H-forms and anions respectively. The IR spectroscopy and thermodynamic properties have been calculated.

Key words: Derivatives of hydrazinotetrazole, Ab initio method, Molecular geometry, Stability, Thermodynamic property