原子与分子物理学报
原子與分子物理學報
원자여분자물이학보
Journal of Atomic and Molecular Physics
2015年
5期
733-740
,共8页
2-氯-5-三氟甲基苯胺%水杨醛%Schiff碱%DFT%振动光谱
2-氯-5-三氟甲基苯胺%水楊醛%Schiff堿%DFT%振動光譜
2-록-5-삼불갑기분알%수양철%Schiff감%DFT%진동광보
2-chloro-5-trifluoromethylaniline%Salicylaldehyde%Schiff base%DFT%Vibration spectrum
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。
實驗以2-氯-5-三氟甲基苯胺、水楊醛為原料，閤成2-氯-5-三氟甲基苯胺水楊醛Schiff堿，測定瞭Schiff堿的紅外光譜和氫譜。利用密度汎函理論( DFT) B3LYP方法在6-311++G??基組上對閤成的Schiff堿化閤物進行瞭幾何構型的優化和紅外光譜的計算，得到瞭分子的優勢構象、頻率值及對應的紅外彊度，併比較瞭實驗和理論計算的光譜數據，對分子的振動模式進行瞭全麵的光譜歸屬，髮現理論計算與實驗測試結果吻閤的較好。
실험이2-록-5-삼불갑기분알、수양철위원료，합성2-록-5-삼불갑기분알수양철Schiff감，측정료Schiff감적홍외광보화경보。이용밀도범함이론( DFT) B3LYP방법재6-311++G??기조상대합성적Schiff감화합물진행료궤하구형적우화화홍외광보적계산，득도료분자적우세구상、빈솔치급대응적홍외강도，병비교료실험화이론계산적광보수거，대분자적진동모식진행료전면적광보귀속，발현이론계산여실험측시결과문합적교호。
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.
