IR Spectrum Simulation of Molecular Structure Model of Shendong Coal Vitrinite by Using Quantum Chemistry Method
JIA Jian-bo1, WANG Ying1, LI Feng-hai1, YI Gui-yun1, ZENG Fan-gui2, GUO Hong-yu1
1. Henan Polytechnic University, Jiaozuo 454000, China 2. Key Laboratory of Coal Science and Technology of Ministry of Education and Shanxi Province, Taiyuan University of Technology, Department of Earth Science & Engineering, Taiyuan 030024, China
Abstract：The structure of coal needs to be understood from a molecular point of view for clean, effective and high value-added utilization of coal. In the literature[5], molecular structure model of Shendong coal vitrinite (SV) was established by the authors on the basis of experimental results of ultimate analysis and13 C NMR , and the calculated13 C NMR spectrum of SV model was consistent with the experimental spectrum. In order to further verify the accuracy of SV structure model established by the authors, the infrared spectrum of SV structure model was calculated using quantum chemistry semi-empirical VAMP in this thesis. The results showed that the peak shape of calculated IR spectrum of SV structure model was similar to the experiment’s, but the wave number of calculated IR spectrum was obviously higher than that of experimental spectrum. According to the calculated results for model compounds by using the same method, calculated vibrational frequency was higher than that of experiment for the same functional groups. Hence, the calculated IR spectrum should be corrected. After correction the calculated IR spectrum of SV structure model matched well with the experimental spectrum. In other words, the SV structure model can truly reflect the structure characteristics of SV.
贾建波1，王 颖1，李风海1，仪桂云1，曾凡桂2，郭红玉1 . 神东煤镜质组结构模型红外光谱的量子化学计算 [J]. 光谱学与光谱分析, 2014, 34(01): 47-51.
JIA Jian-bo1, WANG Ying1, LI Feng-hai1, YI Gui-yun1, ZENG Fan-gui2, GUO Hong-yu1 . IR Spectrum Simulation of Molecular Structure Model of Shendong Coal Vitrinite by Using Quantum Chemistry Method . SPECTROSCOPY AND SPECTRAL ANALYSIS, 2014, 34(01): 47-51.
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