Abstract
The transition state for the singlet disilene—silylsilylene isomerization has been located at the Hartree-Fock level with basis sets of split valence plus polarization function quality (6–31G **). The transition state is positioned 18.2 kcal/mol above disilene and 20.6 kcal/mol above silylsilylene at the HF level. Correlation energy corrections based on M∅ller—Plesset third-order perturbation theory lower the position of the barrier to 17.3 and 12.3 kcal/mol above disilene and silylsilylene, respectively.
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