To investigate the geometrical structures and the characteristics of the frontier mo‐lecular orbitals ,two 4‐aminoantipyrine‐Schiff base Pt (II) complexes A and B with different substitutes were optimized by means of the density functional theory (DFT) at the PBE0/6‐31+G (d)‐LANL2DZ level .On the basis of the optimized structures ,time‐dependent density functional theory (TD‐DFT) was employed to explore the spectral properties at the same level . Furthermore ,the effect of dichloromethane solvent on the electronic structures and spectral properties was also considered .The calculated result indicates that the strongest absorption wavelengths of complexes A and B are mainly originated from the HOMO → LUMO and the HOMO -5→LUMO transitions ,respectively ,both of which have the obvious characteristics of intramolecular charge transfer .Besides ,introducing the stronger electron‐donating group-N(CH3 )2 into the 4‐aminoantipyrine ligand leads to a red‐shifted for the maximum absorp‐tion wavelength of complex A as compared with complex B .%采用密度泛函理论（DFT），在PBE0／6‐31＋G（d）‐LANL2DZ水平下，对两种含有不同取代基的4‐氨基安替比林席夫碱‐Pt（II）配合物A和B的几何构型、前线分子轨道及其分布特征进行理论计算。在优化构型的基础上，用含时密度泛函理论（TD‐DFT ）在相同水平下对上述配合物进行电子吸收光谱研究。计算还考虑了二氯甲烷溶剂对电子结构和光谱性质的影响。结果表明，配合物A和B的最强吸收波长分别来自于 HOMO→LU‐MO和HOMO －5→LUMO的跃迁，以上跃迁存在明显的分子内电荷转移的特征。此外，在4‐氨基安替比林配体上引入强的给电子基团－N（CH3）2，配合物A的最大吸收波长相对于配合物B发生了红移现象。
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