四唑及其衍生物的理论研究(6)

Theoretical Study on Tetrazole and its Derivatives(6)

对7个肼基四唑衍生物进行了HF／6－31G水平的几何构型全优化及MP2／6－31G／／HF／6－31G水平的总能量计算．结果表明，四唑环基本上取平面构型，肼基不与环共面．键长与重叠布居之间不存在平行关系．环上N1和N4原子荷负电多、利于质子化．1H．肼基四唑的HOMO－LUMO能级差（△E）较2H式的大，中性分子的△E教相应的负离子的大．还计算研究了7个标题物的红外光谱并由此求得了它们的热力学性质．

Full optimizations of geometry and single point calcuations 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-planarwith the ring. There are no parallel relations between bond length and overlap population. N1and N4 atoms on the ring are more negatively charged and are readily protonated. 1H-forms of hydrazinotetrazole and neutral molecules have smaller HOMO-LUMOenergy gaps than 2H-formsand anions respectively. The IR spectroscopy and thermodynamic properties have been calculated.