Investigation of Spectral Characteristics of Xylene Molecules Based on
Laser Raman Spectroscopy
GAO Wen-han1, CAI Yu-yao1, HAN Bo-yuan1, FENG Jun1, LIU Yu-zhu1, 2*
1. Jiangsu Key Laboratory for Optoelectronic Detection of Atmosphere and Ocean, Nanjing University of Information Science & Technology, Nanjing 210044, China
2. Jiangsu Collaborative Innovation Center on Atmospheric Environment and Equipment Technology (CICAEET), Nanjing 210044, China
Abstract：Xylene is one of the important components of atmospheric pollution, and its emission is rapidly rising with the rapid development of industry. The distinguishing of the three isomers of xylene has become the focus of environmental detection. In this study, based on Raman scattering theory, Raman spectroscopy detection experiments were carried out to identify the three isomers of xylene, and the Raman spectra obtained from the experiments were analyzed to identify the isomers of xylene. The detection system consists of an independently developed Raman spectrometer. The optimized molecular structure model of HF/6-31+ was obtained by the ab initio algorithm of the single-electron approximation theory, and the Raman spectra of the three isomers of xylene were obtained on this basis. Combined with Gaussview 5.0 software, the characteristic peak vibrations of the three isomers of xylenes were attributed to the three isomers of xylenes. This led to the rapid differentiation of xylene isomers. This paper used a self-developed Raman spectrometer to characterize xylene, which provided a reliable basis for identifying xylene isomers.
高文汉，蔡玉垚，韩博元，冯 骏，刘玉柱. 激光拉曼技术对二甲苯分子光谱性质研究[J]. 光谱学与光谱分析, 2025, 45(02): 332-336.
GAO Wen-han, CAI Yu-yao, HAN Bo-yuan, FENG Jun, LIU Yu-zhu. Investigation of Spectral Characteristics of Xylene Molecules Based on
Laser Raman Spectroscopy. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2025, 45(02): 332-336.
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