红外和拉曼光谱结合量子力学计算确定甘油分子的室温构象  

Determining the Room-Temperature Conformation of Glycerol Molecules Using Infrared and Raman Spectroscopy Combined with Quantum Mechanical Calculations

作　　者：谢东 田孝诚 周霞[1] 高红 吴莉[1] 张莉[1] 周盼盼 Dong Xie;Xiaocheng Tian;Xia Zhou;Hong Gao;Li Wu;Li Zhang;Panpan Zhou(College of Chemistry and Chemical Engineering,Lanzhou University,Lanzhou 730000,China)

机构地区：[1]兰州大学化学化工学院,兰州730000

出　　处：《大学化学》2024年第12期302-309,共8页University Chemistry

基　　金：兰州大学教育教学改革研究项目(JYXM(一般项目-化学)-2022-01);甘肃省自然科学基金面上项目(20JR5RA289)。

摘　　要：对本科课程中的甘油分子展开实验和理论计算研究,拟通过此研究使本科生掌握红外和拉曼光谱的使用测定以及理论光谱的计算模拟。通过实验测定了甘油的红外和拉曼光谱。理论计算筛选出甘油分子的稳定构象,然后计算了各个构象的理论光谱。通过比较实验光谱和理论光谱的数据信息,从而确定了甘油在室温下的稳定构象。This study integrates experimental measurements and theoretical calculations of glycerol,typically conducted in undergraduate courses.The objective is to help students master the utilization of infrared and Raman spectroscopy along with the computational simulation of theoretical spectra.Infrared and Raman spectra of glycerol were experimentally obtained.Theoretical calculations identified the stable conformations of glycerol molecules,and the spectra for each conformation were subsequently computed.By comparing the experimental spectra with the theoretical predictions,the stable conformation of glycerol at room temperature was determined.

关 键 词：甘油 理论计算 红外光谱 拉曼光谱 

分 类 号：G64[文化科学—高等教育学] O6[文化科学—教育学]