Construction of the molecular structure model of the Shengli lignite using TG-GC/MS and FTIR spectrometry data
Construction of the molecular structure model of the Shengli lignite using TG-GC/MS and FTIR spectrometry data
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利用TG-GC/MS和FTIR光谱数据构建胜利褐煤分子结构模型
DOI：
10.1016/j.fuel.2017.04.112
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发表时间：
2017-09-01
期刊：
影响因子：
7.4
通讯作者：
Tang, Jiewu
中科院分区：
文献类型：
--
作者：
Feng, Li;Zhao, Guangyao;Tang, Jiewu
采用TG-GC/MS分析了胜利褐煤热解产物的结构和含量，结合元素分析和FTIR测定了其结构参数，确定了胜利褐煤的分子结构模型。然后参考文献手工构建模型，并在量子化学的基础上通过半经验和二阶导数力场进行优化和修正。推测交联键由醚键（-O-）、脂肪键（-CH_2-、-CH_2-CH（2）A）、酯键、-S-S-等组成。杂环化合物主要有呋喃、吲哚、喹啉等，而其含氧官能团主要是羧基、羟基和醚。褐煤结构模型的分子式为C169 H140 O 44 N3 S2。根据该模型计算的FTIR光谱与实验数据吻合较好。(C)2017爱思唯尔有限公司版权所有
The molecular structure model of the Shengli lignite was determined via TG-GC/MS for the analysis of the pyrolysis products' structure and contents, in combination with ultimate analysis and FTIR for the determination of its structure parameters. Then the model was constructed by hand referring to references, optimized and revised on the basis of quantum chemistry by semi-empirical and the second derivative force field. It was estimated that the cross-links were comprised of ether bond (-O-), aliphatic bond (-CH2-, -CH2-CH(2)A), ester bond, -S-S-, etc., and heterocyclic compounds were mainly furan, indole, quinoline, etc., while its oxygen-containing functional groups were primarily carboxyl, hydroxyl, and ether. The molecular formula for the lignite structure model was C169H140O44N3S2. A FTIR spectrum calculated based on the model is consistent with that of the experimental data. (C) 2017 Elsevier Ltd. All rights reserved.