Structural Characterization and Molecular Simulation of Baoqing Lignite
Diankai Zhang, Yanhong Li, Changyu Zi, Yuanqin Zhang, Xun Hu, Guocai Tian, Wenbo Zhao
Abstract
S. The molecular configuration was optimized by adopting the M06-2X basis set in the framework of density functional theory. Moreover, the simulated FTIR spectrum was in good agreement with the experimental spectra, proving the accuracy of the molecular structure. The molecular model of Baoqing lignite contains a majority of aliphatic structures and aromatic rings with a poor condensation degree. Moreover, the aromatic layers irregularly arrange in space.
Topics & Concepts
ChemistryAromaticityEtherAlkylMoleculeInfrared spectroscopyBenzeneMolecular geometryPyridineCrystallographyComputational chemistryOrganic chemistryHydrocarbon exploration and reservoir analysisThermochemical Biomass Conversion ProcessesLignin and Wood Chemistry