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用ＰＭ３系列方法研究了两个１，５－环辛二烯－３，７－二炔取代方酸内盐分子．对它们进行 了几何结构优化，并在优化构型的基础上，计算了上述两个分子的电荷密度、红外光谱、电子光谱． 预测了这两个分子的发光性质．以其中一个分子为骨架设计并计算了一系列方酸内盐衍生物分 子的几何结构和电子光谱，讨论了取代基团对方酸内盐分子发光强度和发光波长的影响．
Two 1, 5-cyclooctadiene-3,7-diyne substitution squaric acid inner salt molecules were studied by PM3 series. The geometries of these two molecules were optimized. Based on the optimized configuration, the charge density, infrared spectra and electronic spectra of the two molecules were calculated. The luminescent properties of these two molecules are predicted. The molecular structure and electronic spectra of a series of squaric acid salt derivatives were designed and calculated based on one of the molecules. The influence of the substituent group on the luminescence intensity and luminescence wavelength of the salt in the squaric acid was also discussed.