Theoretical study on the reactivity of coal structures

The macromolecule structures of coal retrieved from the analysis of extracted products from coal have been used to represent the typical chemical structures of coal. These structures are then analyzed by using ab initio MO approaches to reveal the electronic properties and corresponding reactivity of coal structures. Focuses are on the chemical reactivity of coal in pyrolysis and liquefaction processes. It is found that the ab initio MO approaches can provide rich information concerning the bonds and further reactivity of various types of bonds and sites in coal structures.