脱氢苯甲醛肟二聚体电子结构的EHMO计算

EHMO Calculation on Electronic Structure of Dehydrobenzaldoxime Dimer

用EHMO方法对脱氢苯甲醛肟二聚体进行了电子结构的计算,得N—N键长为0.163nm,并对其分子轨道和成键情况进行了分析。和1,2-二苄亚乙基肼相比,N—N键明显削弱,键级仅为0.4842,很容易形成自由基,从理论上支持了Horner等人提出的观点,较好地解释了某些实验现象。

The electronic structure of dehydrobenzaldoxime dimer was calculated using EHMO method. The optimization calculations of the structure showed that the N-N bond is 0.163nm. The molecular orbital and bonding character were discussed. In comparison with benzaldazine, the bond order is only 0.4842, N-N bond in dehydro benzaidoxime dimer is weakened obviously. The results offered a satisfactory explaintion for some experimental phenomena and were helpful to further studies of synthesis.