Density functional theory B3LYP with 6-31G* basis set has been used to investigate the dyes of benzodifuranone and its 6,6'-,9,9'-,10,10'-.11,11'-,12,12'-,13,13'-derivatives with groups of CH3、OCH3、Cl and NO2. The substitution effects on the geometry,electron configuration and energy at different positions have been discussed in detailed. The electronic spectra are calculated by the time-dependent density(TD-DFT)at the same level. The calculated results show that the energy is lower when the parents are substituted. The results also show that the first singlet excited state of benzodifuranone should be resulted from the electron transition from the highest occupied MO( HOMO) to the lowest occupied MO(LUMO).%采用密度泛函理论(DFT)方法,在B3 LYP/6 -31G’的水平上对苯并二呋喃酮类染料及其芳环6,6’-,9,9'-,10,10’-,11,11'-,12,12’-,13,13’-取代衍生物进行理论计算,讨论了CH3、OCH3、Cl、NO2在不同位置取代对分子的几何结构、电子结构和能量的影响.同时采用含时的密度泛函理论(TD-DFT)方法在相同水平下计算其电子光谱.结果表明:母体被取代后能量降低,结构变稳定；苯并二呋喃酮类染料及其芳环取代物的最低单重激发态均主要源自HOMO-LOMO(π-π*)跃迁.
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