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本文对四配位单氧桥双铁络合物的两种构型(复盖型和交错型)的各种弯氧桥进行分子轨道法计算。依据计算结果,讨论和说明了这类化合物的物理化学性质及各种弯氧桥的稳定性关系,并指出了d~5组态的复盖型线性Fe—O—Fe的[Fe_2Cl_6-O]~(2-)络离子仍有存在的可能性。
In this paper, the molecular orbital method was used to calculate the two kinds of bent bridges of the double-complexed tetra-valent monooxy-bridged double-iron complex (covering type and staggered type). Based on the calculated results, the physicochemical properties of these compounds and the stability of various kinds of bent-oxygen bridges are discussed and illustrated. It is also pointed out that the [Fe_2Cl_6-O] ~ (2-) complex ions are still possible.