Theoretical studies on the gas-phase pyrolysis of 2-trimethylsilylethanol

In this work, pyrolysis of 2-trimethylsilylethanol was investigated via two possible decomposition pathways. Path A was the elimination of β-SiMe3 towards trimethylsilanol and ethylene, while path B was the elimination of β-H towards water and trimethylsilylethylene. Our results indicated that path A was favored. The driving force for the thermal decomposition was analyzed in detail using bond dissociation energies, orbital interactions, and ring strains. We also found that, compared to MP2 and experimental results, both BB1K and MPWB1K DFT methods were good to describe the energy barriers.