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• W2024508359 abstract "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." @default.
• W2024508359 created "2016-06-24" @default.
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• W2024508359 date "2003-08-30" @default.
• W2024508359 modified "2023-09-26" @default.
• W2024508359 title "Theoretical Study of the Bis-Silylation Reaction of Ethylene Catalyzed by Titanium Dichloride" @default.
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• W2024508359 doi "https://doi.org/10.1021/om0303350" @default.
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