Abstract: Three ferrocene derivatives were synthesized and their results of cyclic voltammetry,electronic absorption spectra and spectroelectrochemistry were analyzed in terms of frontier molecular orbital interactions. Their molecular orbital energy levels were given on the basis of the analysis. Experimental results show that PⅡ has two reversible redox couples,the corresponding values of and are 0.33 and 0.59V,respectively.In the first oxidation state,PⅡ+(D-Fc+-R) shows a strong LMCT (ligand-to-metal-charge-transfer)band at 613 nm.This suggests that it may serve as a redox switching of optical properties.PⅢ shows strong LMCTand π→π CTbands at 356 and 320 nm, respectively, which should result in high second order nonlinear optical response.

Key words: Ferrocene derivatives, Electronic pushing and drawing substituents, Electronic structures, Spectroelectrochemistry