制药专业拓展实验甘氨酸衍生物pKa和分子光谱  

Prediction of pK_a and Molecular Spectra of Glycine and Its Derivatives for Pharmaceutical Professional Expansion Experiments

作　　者：陈茹箐 王祖琪 冯继涛 施琪浩 张英杰 余彬彬 金燕仙 秦利明 钟爱国 CHEN Ru-qian;WANG Zu-qi;FENG Ji-tao;SHI Qi-hao;ZHANG Yin-jie;YU Bin-bin;JING Yan-xian;QIN Li-min;ZHONG Ai-guo(College of Pharmaceutical,Chemical and Materials Engineering,Taizhou University,Taizhou 318000,China)

机构地区：[1]台州学院医药化工与材料工程学院,台州318000

出　　处：《当代化工》2020年第9期1900-1904,共5页Contemporary Chemical Industry

基　　金：台州市2019年度大学生科技创新项目(项目编号:2019012)

摘　　要：用密度泛函理论(DFT)和信息理论(IT)的方法,优化了11种甘氨酸结构并预测甘氨酸衍生物的pKa值。结果发现,甘氨酸及其10种衍生物的H原子的二级费歇尔熵与其酸度系数pKa值线性方程相关系数r值(Y=-34.960+9.751X,r=0.868)最大。这一发现对研究甘氨酸衍生物结构和相关性质有着极其重要的意义。此外,还采用密度泛函理论模拟预测了甘氨酸在不同位置的一元取代红外吸收、拉曼光谱、核磁共振和紫外吸收光谱,所得结果对制药工程专业本科生开展拓展训练提供了好的材料。Eleven glycine structures were optimized and pK_a values of glycine derivatives were predicted by density functional theory and information theory.The results showed that the second-order Fisher entropy of H atom of glycine and its 10 derivatives had the maximum linear correlation coefficient(y=-34.960+9.751 x,r=0.868)with the pK_a.This discovery is very important for the study of the structure and related properties of glycine derivatives.In addition,the density functional theory was used to simulate and predict the infrared,Raman,nuclear magnetic and UV-Vis spectra of glycine at different positions.The results can provide good reference for the development training of pharmaceutical engineering undergraduates.

关 键 词：甘氨酸 酸度电离常数 信息理论 分子光谱 

分 类 号：TQ226.36[化学工程—有机化工]