实验以2-氯-5-三氟甲基苯胺、水杨醛为原料，合成2-氯-5-三氟甲基苯胺水杨醛Schiff碱，测定了Schiff碱的红外光谱和氢谱。利用密度泛函理论( DFT) B3LYP方法在6-311++G∗∗基组上对合成的Schiff碱化合物进行了几何构型的优化和红外光谱的计算，得到了分子的优势构象、频率值及对应的红外强度，并比较了实验和理论计算的光谱数据，对分子的振动模式进行了全面的光谱归属，发现理论计算与实验测试结果吻合的较好。%2-Chloro-5-trifluoromethylaniline salicylaldehyde Schiff base was synthesized with 2-chloro-5-trifluoromethylaniline and salicylaldehyde as raw materials, It is characterized by IR and 1 HNMR in the exper-iment. The optimization of the geometries and the calculation of IR of synthetic Schiff bases were performed by Density Functional Theory (DFT) B3LYP method at the 6-311+ +G∗∗basis set, and the optimized conforma-tions, the frequencies and the corresponding infrared intensities of Schiff base compounds were obtained. The ex-perimental and theoretical calculated spectral data were compared , the vibrational modes were assigned and dis-cussed. it is found that the calculated results were in good agreement with the experimental results.
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