引用本文:
陈兆旭, 肖鹤鸣, 高宝华. 四唑及其衍生物的理论研究（6）[J]. 物理化学学报,
1998, 14(08): 757-764.
doi:
10.3866/PKU.WHXB19980817
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
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
四唑及其衍生物的理论研究（6）
English
Theoretical Study on Tetrazole and its Derivatives(6)
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.
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