Organic structure characteristics and macromolecular model construction of Balochistan lignite
Taking Balochistan lignite(BL)in Pakistan as the research object,the chemical formula of BL is C167H130O53N2S according to element analysis.The existing forms of oxygen,nitrogen and sulfur in BL organic structure were analyzed by X-ray photoelectron spectros-copy(XPS).The characteristics of the main functional groups in the organic structure of BL were studied by Fourier transform infrared spectroscopy(FT-IR).The main functional groups in the aliphatic structure of BL are—CH and—CH2.The main substituted forms of benzene ring in BL are trisubstituted and tetra substituted.The carbon skeleton structure of BL organic structure was explored by 13C-NMR.In the molecular structure of BL,the ratio of aromatic bridge carbon to pericarbon XBP is 0.21,and the carbon is mainly com-posed of aromatic carbon and fatty carbon,of which the mass fraction of fatty carbon is 53.23％,and the proportion of aromatic carbon is 41.93％.The aromatic structure is mainly benzene ring and naphthalene ring,oxygen is mainly in the form of carboxyl,carbonyl,ether oxygen and phenolic hydroxyl,while nitrogen is mainly in the form of pyrrole nitrogen,and sulfur is mainly thiophene.A two-dimension-al molecular structure model of BL was established.The three-dimensional structure of BL molecular model was constructed by hydrogena-tion saturation through materials studio,and the molecular model was further optimized.The space effect is significant,and the BL three-dimensional structure model with the lowest energy is obtained.1t is found that van der Waals energy is the key factor for the stability of BL molecular structure.The calculated 13C-NMR spectra of BL model structure are basically consistent with the experimental spectra,which verifies the rationality of the BL structure model.
lignitemolecular structurenuclear magnetic resonance carbon spectruminfrared spectroscopyX-ray photoelectron spectros-copy
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