Science and Technology of Energetic Materials

Vol.60, No.1 (1999)

Research paper

X - ray diffraction analysis and MO calculations of 1H-tetrazole(*in Japanese)
Yoshio Ohno, Yoshiaki Akutsu, Mitsuru Arai, Masamitsu Tamura,
and Takehiro Matsunaga


The X - ray diffraction analysis and the MO calculations of 1H - tetrazole were carried out, in order to explain its high stability. From the X - ray diffraction analysis, five bonds in the ring have intermediate lengths between single and double bond lengths. Therefore, 1H - tetrazole is quite stable because of its aromaticity. The N1 - C5 distance of 1.315 A is significantly short. The molecular structure which was calculated by the ab initio MO calculation of one 1H - tetrazole molecule at MP 2 / 6 - 31G* level, showed a good agreement with our experimental one, except for the abnormal short N1 - C5 distance. From the calculations of dimers and trimers, 1H - tetrazole is shown to be stabilized by a strong intermolecular electrostatic interaction between the protons and the delocalized electrons over the ring.

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