【摘要】 以1,6-双氮双环[4,4,4]十四烷(I)和它的阳离子游离基(Ⅱ)为例,从分子力学(MM2)计算Ⅰ和Ⅱ的键角和两面角的变化,证实了Ⅱ的桥头氮原子可以通过空间相互作用,从量子化学(MNDO)前线轨道的相互作用和原子对作用能的大小证实了双氮双中心三电子σ键的存在和强度大小。更多还原

【Abstract】 The examples of l,6-diazabicyclo[4,4,4] tetradecane (Ⅰ) and its radical cation (Ⅱ) are taken. The calculation of molecular machanic MM2 for molecule I and radical cationⅡ.geometrical structures show changes in both bond and torsional angles about nitrogen, and provides the interaction between bridgehead nitrogens through-space coupling in radical cation Ⅲ. According to FMO interactions of quantum chemistry MNDO and atom-pair interaction energy, the existense and strength of N,N’ two-center three-electron σ-bond are theoretically proved.更多还原