Abstract

The molecular structural information on a kerogen isolated from Huadian oil shale was obtained using solid-state 13C nuclear magnetic resonance (NMR), X-ray photoelectron spectroscopy (XPS), Fourier transform infrared (FTIR), and X-ray diffraction (XRD) techniques. Then, a series of Huadian kerogen isomers were constructed on the basis of these structural data. The possible carbon skeleton isomer and the substituted position effects of the aromatic ring, aliphatic ether bond, carboxylic acid, and carboxylic acid derivative as well as the quantity of tertiary and quaternary carbons on Huadian kerogen model stability have been systematically studied on the basis of density functional theory (DFT) calculations. For the carbon skeleton isomer, the calculated total energy decreases with the increasing number of the closed annular space (grid), which is constituted by connecting the aliphatic chain to the aromatic cluster or other aliphatic chain. DFT calculations show an about 16.8 kcal mol–1 decrease in total...

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