Rapid pyrolysis mechanism and product distribution of coal model compounds containing typical C–O bonds

The structure and reactivity of coal is the core problem of coal chemistry, and solving it at the molecular level has been an international unsolved problem. The chemical similarity-based coal chemistry group elevates the study from the macroscopic to the molecular level. However, the previous free radical mechanism lacks experimental confirmation and theoretical computational support. Here, the pyrolysis products of model compounds are first utilized to predict pyrolysis. The hydrogen-donating solvent is then used as a radical trap to confirm the reaction. Subsequently, density functional theory calculations are utilized to aid in the validation. Finally, family components are utilized to demonstrate the universality of the free radical mechanism of coal pyrolysis. This work combines radical trapping with quantum chemical calculations to analyze the radical reaction mechanism of coal pyrolysis in depth at the molecular level. This will provide a theoretical basis for coal pyrolysis and clean and efficient utilization.