Structural characteristics of coal functional groups using quantum chemistry for quantification of infrared spectra

The extinction coefficient differs for different functional groups making the quantitative analysis of their infrared spectra problematic. Although the coefficients of some functional groups have been researched previously, they are inaccurate because of deviations in techniques used and linear fitting. The distribution and structural characteristics of functional groups from coal infrared spectra is therefore inaccurate. In this study, quantum chemistry methods are used for the quantification of coal infrared spectra based on the Beer–Lambert law. The effect of the extinction coefficients of different functional groups is eliminated. The experimental infrared intensities, unit absorption intensities and their ratios are obtained to calculate the percentage composition of coal functional groups and molecular structure parameters. Accurate distribution and structural characteristics of coal functional groups are obtained. A linear relationship between the distribution of some functional groups and structural parameters is obtained. Multiple structural parameters are used to determine the grade and maturity of coal samples. The ethylene in coal oxidation experiments below 200 °C is consistent with the hydrocarbon-generating potential parameters. These results will improve the accuracy of the quantitative analysis of infrared spectra for determining coal structural features and provide an index for the utilization and prevention of the spontaneous combustion of coal.