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本文用HM0和图论方法,计算了氮分子配位方式不同的三核分子氮络合物的稳定化能量、氮原子上的电荷及键序,并进行了比较,还同单、双核分子氮络合物进行了对比。发现了氮原子上电荷密度的变化规律,三核与单、双核分子氮络合物基本相似。而稳定化能量的变化趋势却相反。从所获得的结果推测,生物固氮酶对氮分子的络合活化,很可能是既有端基配位,又有侧基配位,多核协同作用。
In this paper, HM0 and graph theory are used to calculate the stabilization energies, the charge on the nitrogen atom and the bond order of the trinuclear molecular nitrogen complexes with different nitrogen molecular coordination modes. The results are compared with those of single and binuclear molecular nitrogen Complexes were compared. The variation of charge density on nitrogen atom was found. The trinuclear and nitrogen mononuclear and dinuclear complexes were similar. The trend of stabilization of energy is the opposite. From the obtained results, it is speculated that the biological nitrogenase enzyme complex activation of nitrogen molecules, it is likely that there are both terminal coordination, but also side-ligand coordination, multi-core synergy.