摘要
实验以水杨醛、2-氨基-3-氰基吡啶为原料,合成了Schiff碱2-(2-羟基苯亚甲基)胺基-3-氰基吡啶并测定了Schiff碱的红外和拉曼光谱.利用密度泛函理论B3LYP方法在6-311++G**基组上对合成的Schiff碱进行了几何构型的优化、红外光谱及拉曼光谱的计算,得到了分子的优势构象的结构参数、频率值及对应的强度.对实验和理论计算的光谱数据进行了对比,对分子的振动模式进行了全面归属,结果表明理论计算与实验测试数据相吻合.此外,还计算了其前线分子轨道,得到了HOMO-LUMO能隙相关的数据,为Schiff碱类化合物的结构分析和光谱检测技术提供了参考依据.
The Schiff base 2-(2-hydroxyphenylmethylidene)amino-3-cyanopyridine was synthesized with salicylaldehyde and 2-amino-3-cyanopyridine as raw materials,The infrared and Raman spectrums were determined in the experiment.The optimization of the geometries,the calculations of infrared and Raman spectrums of synthetic Schiff bases were performed by Density Functional Theory(DFT)B3LYP method at the 6-311++G**basis set,and the optimized geometrical parameters,the frequencies and the corresponding intensities of Schiff base were obtained.The experimental and theoretical calculated spectral data were compared,the vibrational modes were assigned and discussed.it is found that the calculated results are in good agreement with the experimental results.Furthermore,the associated values of HOMO-LUMO energy gap were calculated based on the frontier molecular orbits.This study provides reference for the analysis of structures and spectral detection technology of Schiff bases.
作者
孟德素
卢金凤
武利顺
庞艳玲
张丽莹
MENG De-Su;LU Jin-Feng;WU Li-Shun;PANG Yan-Ling;ZHANG Li-Ying(College of Chemistry and Chemical Engineering,Heze University,Heze 274015,China)
出处
《原子与分子物理学报》
CAS
北大核心
2019年第6期927-934,共8页
Journal of Atomic and Molecular Physics
基金
山东省高等学校国家级大学生创新创业训练计划项目(201710455089)
