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

doi:10.12461/PKU.DXHX202404074

Abstract

Abstract: 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.

Key words: Glycerol, Theoretical calculation, Infrared spectroscopy, Raman spectroscopy

Dong Xie, Xiaocheng Tian, Xia Zhou, Hong Gao, Li Wu, Li Zhang, Panpan Zhou. Determining the Room-Temperature Conformation of Glycerol Molecules Using Infrared and Raman Spectroscopy Combined with Quantum Mechanical Calculations[J].University Chemistry, 2024, 39(12): 302-309.

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

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