Construction of the Molecular Structure Model of the Zhaotong Lignite Using Simulation and Experiment Data

• 作者: ZHANG Dian-Kai LI Yan-Hong CHANG Li-Ping ZI Chang-Yu ZHANG Yuan-Qin TIAN Guo-Cai ZHAO Wen-Bo
• 来源期刊: 结构化学
• 年，卷（期）: 2022,（3）
• 页码范围: 137-147
• 页数: 11页
• 语种: 英文
• DOI: 10.14102/j.cnki.0254-5861.2011-3293

摘要

Aiming to better understand the physiochemical properties of lignite,we select Zhaotong lignite as object and adopt simulation and experiment data to construct its molecular structure.Firstly,the important parameters including carbon skeleton,valence state and functional group of the sample are obtained by ultimate analysis,13C NMR,XPS and Py-GC/MS.Results indicate that the ratio of aromatic carbon and aromatic bridge carbon to surrounding carbon of the sample are 40.32％and 0.14,respectively.Such results imply that the aromatic structure of the sample is dominated by benzene and naphthalene.Moreover,the ratio of aliphatic carbon is 51.55％,and the aliphatic structure is mainly comprised by methyl,methylene,quaternary carbon and oxygen-aliphatic carbon.Oxygen atoms principally exist in ether,carbonyl and carboxyl groups,of which ether accounts for 70.2％.Additionally,the contents of pyridine,pyrrole and quaternary nitrogen are 25.2％,46.3％and 13.0％,respectively.Based on the aforementioned results,the molecular structure model of Zhaotong lignite is constructed by the method of computer-aided molecular design.Subsequently,the molecular formula of Zhaotong lignite is calculated as C183H211O55N4.Finally,in order to verify the reasonability of the constructed model,the 13C NMR of the molecular structure model is simulated by employing the basis set of GIAO/6-31G at the Gaussian 09 computing platform.These simulated results agree well with the experimental ones,which suggests that the molecular structure model of Zhaotong lignite is accurate and reasonable.