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本文用HMO理论(采用图论方法)计算了单核、双核和三核分子氮络合物的稳定化能量,电荷密度及键序,得到了下列结论:(1)对于单核和双核分子氮络合物,端基配位比侧基配位稳定,而三核分子氮络合物,在相当宽的能量参数变化范围内,兼有端、侧基配位比只含有端基配位稳定.(2)端点氮原子比中间氮原子带有更多的负电荷.(3)络合物中过渡金属原子的d轨道能级越高,d电子数越多.则氮原子上带的负电荷越多.
In this paper, the stability energies, charge densities and bond order of nitrogen complexes of mononuclear, binuclear and trinuclear molecules were calculated using HMO theory (using graph theory). The following conclusions were obtained: (1) For mononuclear and dinuclear molecular nitrogen Complexes, the terminal ligand coordination than the side ligands stable, and trinuclear molecular nitrogen complexes, within a fairly wide range of energy parameters, both end and side ligand only contains terminal coordination stable (2) The terminal nitrogen atom has more negative charges than the intermediate nitrogen atom. (3) The higher the d orbital energy level of the transition metal atom in the complex, the more d electrons. The more charge.