Journal or Book Title
Titanium dichloride was investigated as a potential catalyst for the bis-silylation reaction of ethylene with hexachlorodisilane. Ab initio electronic structure calculations at the restricted Hartree−Fock (RHF), density functional (DFT), second-order perturbation (MP2), and couple cluster (CCSD) levels of theory were used to find optimized structures, saddle points, and minimum-energy paths that connect them. The reaction was found to have a net zero barrier at the DFT, MP2, and CCSD levels of theory. Dynamic correlation is found to be important for this reaction.
American Chemical Society
Alexeev, Yuri and Gordon, Mark S., "Theoretical Study of the Bis-Silylation Reaction of Ethylene Catalyzed by Titanium Dichloride" (2003). Chemistry Publications. 419.