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本文用休克尔型分子轨道模型,采用铁的5个d轨道与上下两个茂环的2P_z轨道重迭的方法,计算了二茂铁与其相关化合物的共轭能。得出这些化合物具有三维芳香性的结论。
In this paper, the conjugate energies of ferrocene and its related compounds were calculated by using the Harker-type molecular orbital model and using the overlap of 5 d orbits of the iron and the 2P_z orbitals of the two upper and lower metallocenes. The conclusion that these compounds have three-dimensional aromaticity is obtained.