The Complexation between Siloxane Species and Methylsiloxane: Electronic Structure, Thermodynamic, and Interaction Characteristics

Abstract

The interaction between organosiloxane materials and siloxane species has attracted extensive attention in the protection of cultural relics due to their bonding characteristics. In this context, detailed studies of the complexation between siloxane species and methylsiloxane were explored using various computational methods. The complex molecular structures and their electronic excitation characteristics were predicted. The strong covalent interactions of Si−O bond between siloxane and methylsiloxane are checked by topological analysis of electron density and obvious charge transfer. Thermodynamic results show that these types of complexes are considerable stability. The energy barrier of oxygen molecules to pass through the pores between methylsiloxane and silica close to 19 eV, indicating that this type of coating does not peel off easily. Moreover, IR and UV‐vis spectrum were predicted. The microscopic mechanism will give theoretical direction for theoretical guidance for practical applications of the coating in the protection of stone artifacts.