一种对羟基苯甲醛希夫碱的红外光谱及核磁共振理论研究  

Theoretical Study on Infrared Spectra and NMR of a 4-Hydroxybenzaldehyde Schiff Base

作　　者：梁小蕊[1] 江炎兰[1] 吴世永[1] 陈菊娜[1] 赵波[2] 

机构地区：[1]海军航空工程学院理化教研室,山东省烟台市264001 [2]南京师范大学化学与环境科学学院,南京市210097

出　　处：《光谱实验室》2012年第2期934-937,共4页Chinese Journal of Spectroscopy Laboratory

摘　　要：采用Gaussian03软件,用密度泛函理论的B3LYP方法在6-31G基组水平上优化了对羟基苯甲醛缩2,4-二硝基苯胺希夫碱,得到其最稳定构型及其能量。在优化结构基础上用Hartree-Fock(HF)/6-31G方法计算了该分子的红外光谱振动频率并绘制了红外光谱图,对图中各峰位进行了分析探讨。用同样的方法计算了该化合物分子的核磁共振氢谱。The optimization of 4-[（2,4-dinitrophenylimino）methyl] phenol schiff base were performed by density functional theory（DFT） method at B3LYP/6-31G level of theory with Gaussian03 software to obtain most stable configuration and energy.Based on the optimized configuration the IR vibrational frequencies and IR spectrum of this Schiff base were obtained by Hartree-Fock（HF） /6-31G method,and the peak position of the IR spectrum were analyzed.By the same method,the 1H NMR of 4-[（2,4-dinitropheny-limino）methyl] phenol schiff base were obtained.

关 键 词：2 4-二硝基苯胺 对羟基苯甲醛 希夫碱 GAUSSIAN03 红外光谱 核磁共振氢谱 

分 类 号：O657.2[理学—分析化学] O657.33[理学—化学]