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根据前线轨道理论分析３种具有推拉电子取代基的二茂铁衍生物循环伏安曲线、电子吸收光谱及光谱电化学行为，并给出了分子轨道能级图，实验结果表明，ＰⅡ有两对可逆氧化还原峰，Ｅ１、Ｅ２分别为０．３３、０．５９Ｖ，第一氧化态ＰⅡ＋￣（Ｄ—Ｆｃ￣＋—Ｒ）在６１３ｎｍ有强的ＬＭＣＴ（ｌｉｇａｎｄ－ｔｏ－ｍｅｔａｌ－ｃｈａｒｇｅ－ｔｒａｎｓｆｅｒ）带，是一种良好的光学特性氧化还原开关．ＰⅡ在３５４ｎｍ处出现强的ＬＭＣＴ带，ＰⅢ在３５６ｎｍ和３２０ｎｍ处分别出现强的ＬＭＣＴ和π→πＣＴ带，应具有较高的二阶分子极化系数，应当是较好的ＳＨＧ材料．
According to frontier orbital theory, the cyclic voltammetry, electron absorption spectra and electrochemical behaviors of three kinds of ferrocene derivatives with push and pull electron substituents were analyzed and the molecular orbital energy levels were given. The experimental results show that there are two pairs Reversible redox peak, E1, E2 were 0.33,0.59V, the first oxidation state P Ⅱ + ~ (D-Fc ~ + -R) at 613nm strong LMCT (ligand-to-metal-charge-transfer) With a good optical characteristics of the redox switch. PII exhibits a strong LMCT band at 354 nm. PIII exhibits strong LMCT and π → πCT band at 356 nm and 320 nm, respectively, which should have higher second-order molecular polarizability and should be a good SHG material.