Catalytic cracking mechanism of 1,1,2,2,-tetramethyl-1,2-dichlorodisilane has been studied using DFT and MP2 methods. The results showed that disilane cracked by CHCl₃ would react with catalyst (AlCl₃) first. The reaction included three steps and activation energy of each step was 152.543, 79.322 and 128.889 kJ•mol^－1 respectively. The rate determining step was the first one. The reaction was exothermic, the enthalpy change of each step was 83.785, －275.771 and －120.712 kJ•mol^－1. The standard gibbs free energy change was －306.462 kJ•mol^－1. The standard equilibrium constant was 4.9295×10⁵³, the theoretical productivity was high under normal temperature and pressure. The theoretical results agreed well with experimental data.

Key words: 1,1,2,2-tetramethyl-1,2-dichlorodisilane, catalytic cracking, density functional theory (DFT), second order Moller-Plesset (MP2)