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Citation: Chen Zhao-Xu, Xiao He-Ming, Gao Bao-Hua. Theoretical Study on Tetrazole and its Derivatives(6)[J]. Acta Physico-Chimica Sinica, ;1998, 14(08): 757-764. doi: 10.3866/PKU.WHXB19980817 shu

Theoretical Study on Tetrazole and its Derivatives(6)

1.
Department of Chemistry,Nanjing University of Science and Technology,Nanjing 210094

Received Date: 17 October 1997
Available Online: 15 August 1998

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.
- Derivatives of hydrazinotetrazole,
- Ab initio method,
- Molecular geometry,
- Stability,
- Thermodynamic property
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