苄基硫代半卡巴腙的IR及1HNMR  

IR and 1H NMR of the 1-（2-Hydroxybenzylidene）-4-Benzylthiosemicarbazide

作　　者：江炎兰[1] 梁小蕊[1] 吴世永[1] 

机构地区：[1]海军航空工程学院基础部

出　　处：《光谱实验室》2013年第5期2188-2191,共4页Chinese Journal of Spectroscopy Laboratory

摘　　要：采用Gaussian09软件,用密度泛函理论的B3LYP方法,在6-31G基组水平上优化了苄基硫代半卡巴腙的分子结构,得到了其稳定构型及其能量。在优化结构的基础上用Hartr ee-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分子的核磁共振氢谱。The optimization of 1-（2-hydroxybenzylidene）-4-benzylthiosemicarbazide were performed by density functional theory （DFT） method at B3LYP/6-31G level of theory with Gaussian09 software to obtain most stable configuration and energy. Based on the optimized contiguration the IR vibrational frequencies and IR spectrum of this compound 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 1-（2-hydroxybenzylidene）-4-benzylthiosemicarbazide were obtained.

关 键 词：苄基硫代半卡巴腙 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]