【摘要】 用ＰＭ３系列方法对新合成的３个方酸内盐衍生物分子：哌啶基－４－二甲胺苯基方酸内盐、２－（Ｎ，Ｎ－二羟乙基）胺基－４－二甲胺苯基方酸内盐、吗啉基－４－二甲胺苯基方酸内盐，并进行了几何结构优化，３个分子均为刚性平面构型。以优化构型为基础，计算了上述３个分子的电荷密度、振动光谱及电子光谱，并对光谱进行了理论指认，所有理论计算结果和实验值基本吻合。将近３种方酸内盐衍生物作为发光材料蒸镀成膜，发出的应为红光。更多还原

【Abstract】 The PM3 series methods have been used to study three newly synthesizedunsymmetrical squarylium derivatives-piperidiono-4- dimethylaminopheny1 squarylium,morpholino-4- dimethylaminophenyl squarlium and N,N-di(2-hydroxyethyl) amino-4-dimethlaminophenyl squarylium.Their structure have been optimized.It is indicated that theconfigurations of them are rigid planar.On the basis of optimized geometries,their charge densi-ty has been calculated.Charge distrubutions demonstrate that they contain a highly polar andelectron with drawing central squaraine(C4O2) The energy analysis of frontier orbital show theiranion may be stable.Frequency analysis is porformed on the RHF/PM3 to find zero imaginaryfrequencies.The electronic spectra is computed by CI-single.The number of retained orbital’sinfluence on electronic spectra is investigated initially.The increase of configuration number willdiminish the differences between theoretical and experimental UV spectra.The IR and UVspectra have been assigned theoretically.All calculated IR and UV spectra are in approximateagreement with the experimental ones.If the three squarylium derivatives are deposited invacum,their speaks of EL are at about 600 nm and the color is red.更多还原