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有机化学
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有机化学 ›› 1996, Vol. 16 ›› Issue (6): 514-517. 上一篇    下一篇

研究论文

脱氢苯甲醛肟二聚体电子结构的EHMO计算

孙岳明;魏旭东;胡宏纹;江元生   

  1. 东南大学化学化工系;南京大学化学系
  • 发布日期:1996-12-25

EHMO calculation on electronic structure of dehydrobenzaldoxime dimer

SUN YUEMING;WEI XUDONG;HU HONGWEN;JIANG YUANSHENG   

  • Published:1996-12-25

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。

关键词: 脱氢苯甲醛肟, 二聚体, EHMO方法, 分子轨道, 成键, 电子结构

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 dehydrobenzaldoxime dimer is weakened obviously. The results offered a satisfactory explaintion for some experimental phenomena and were helpful to further studies of synthesis.

Key words: MOLECULAR ORBIT, EHMO METHOD, ELECTRONIC STRUCTURE, BONDING, DIMER

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