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为了煤的洁净、高效和高附加值利用,需要从分子水平上了解煤的结构。在文献[5]中,作者以元素分析和13 C核磁共振为依据构建了神东煤镜质组(SV)的结构模型,所建模型的13 CNMR模拟计算结果能很好的和实验结果比对,为了进一步验证该模型的准确性,以半经验量子化学计算方法VAMP对SV模型结构的红外谱进行了计算。结果显示模拟计算得到的红外谱图与实验谱图相比峰形相似,但整个计算谱明显偏向高波数区域。经过对相关模型化合物的红外谱进行计算,其原因是半经验方法计算所得官能团结构的振动频率均高于实验测试结果。依此对SV结构模型的红外模拟谱进行修正,修正后实验和模拟谱图能很好地吻合,这进一步证实SV结构模型可以真实的反映神东煤镜质组的结构组成特点。
For coal’s clean, efficient and high value-added utilization, the structure of coal needs to be understood at the molecular level. In [5], the author constructed a structural model of the Shendong coal vitrinite (SV) based on elemental analysis and 13 C NMR. The results of the 13 CNMR simulation of the model can be well compared with experimental results In order to further verify the accuracy of the model, the infrared spectra of the SV model structure were calculated by semi-empirical quantum chemical method VAMP. The results show that the infrared spectrum obtained by the simulation is similar to the experimental spectrum, but the whole spectrum is obviously shifted to the high wave number region. After calculating the IR spectra of the related model compounds, the vibration frequency of the functional group structure calculated by semi-empirical method is higher than the experimental test results. Based on this, the infrared simulation spectrum of SV structure model is corrected, and the corrected experimental and simulated spectra are in good agreement. This proves that the SV structure model can truly reflect the structural features of the Shendong coal vitrinite.