2-氯-5-三氟甲基苯胺水杨醛Schiff碱的结构及光谱性质研究

Investigation of structure and vibrational spectroscopy properties of 2-chloro-5-trifluoromethylaniline salicylaldehyde Schiff base

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 1HNMR in the experiment. 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.