Construction of the structure model of zhaotong lignite skeleton by TG- GC/MS and 13C-NMR data

Ultimate analysis, 13C-NMR and FTIR were used to determine the elemental composition, carbon type distribution and functional group type of Zhaotong lignite structure, respectively. Combined with the pyrolysis products obtained by TG-GC/MS analysis, using computer-aided design, the macromolecular structure model of Zhaotong lignite skeleton was finally established. And the macromolecular structure was optimized by quantum chemistry. The results show that the macromolecular structure of Zhaotong lignite is mainly composed of two benzene condensed aromatic rings, and the number of substituents is mainly 3–4. The molecular formula of Zhaotong lignite skeleton macromolecular structure is C165H147N3SO41. The macromolecular structure model of Zhaotong lignite skeleton is compact, stable and low in energy, which meets the basic requirements for the existence of organic molecular structures.