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 张殿凯;李艳红;常丽萍;訾昌毓;张远琴;田国才;赵文波(Faculty of Chemical Engineering,Kunming University of Science and Technology,Kunming 650500,China;Key Laboratory of Coal Science and Technology,Taiyuan University of Technology,Ministry of Education and Shanxi Province 030024,China;State Key Laboratory of Complex Nonferrous Metal Resources Clean Utilization,Kunming University of Science and Technology,Kunming 650093,China)

机构地区：[1]Faculty of Chemical Engineering,Kunming University of Science and Technology,Kunming 650500,China [2]Key Laboratory of Coal Science and Technology,Taiyuan University of Technology,Ministry of Education and Shanxi Province 030024,China [3]State Key Laboratory of Complex Nonferrous Metal Resources Clean Utilization,Kunming University of Science and Technology,Kunming 650093,China

出　　处：《Chinese Journal of Structural Chemistry》2022年第3期137-147,I0011,共12页结构化学（英文）

基　　金：supported by the National Natural Science Foundation of China (21766013);Analysis and Testing Foundation of Kunming University of Science and Technology (2020M20192208021)

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, 13 C 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 C;H;O;N;. Finally, in order to verify the reasonability of the constructed model, the 13 C 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.

关 键 词：fluoroquinolone amide derivatives Hep-3B cell Capan-1cell HL60 cell anti-proliferative activity comparative molecular field analysis 

分 类 号：TQ530[化学工程—煤化学工程] TD849.2[矿业工程—煤矿开采]