Effect of Hydrogen Bonds to Form Complexes for N Active Structures which Contained in Coal and the Ca-Based Inhibitor

Based on the theory of coordinate inhibition three nitrogen-containing active structures of different aromatic in coal were established. Using quantum chemistry calculation method, the effect of hydrogen bonding on the formation of complexes that formed by three nitrogen-containing active structures of different aromatic and inhibitor were calculated in B3LYP/6-311G* levels. The results show that hydrogen bond can make H2O participation in forming complexes which formed by three nitrogen-containing active structures of different aromatic and metal ions. Hydrogen bonds play a molecular recognition and guiding role in the process of H2O involved in the formation of complexes. After H2O participating ligand through hydrogen bonds, the complexes formed Ca-O-H-O four-membered ring structure in the geometrical structures. It Shows that its stability are improved and not easy to contacts with O or reacting. It making coal spontaneous combustion can be well inhibition. After H2O participating ligand, aromatic change had little effect in stability of the complexes. It shows that different ranks of coal can get better inhibition effect after H2O participating ligand.