Abstract
The potential energy surface of the singlet silylenoid H 2SiNaF has been examined by ab initio calculations. The 3-21G and 6-31G* basis sets were used for full geometry optimizations. Four equilibrium structures and three isomeric transition states were located. The calculations have shown that the structures with three-membered ring and p-complex form are the most stable, and that there are two basic structures in which silylenoid, H 2SiNaF, exists and takes part in chemical reactions. The classical tetrahedral and σ-complex forms are also local minima, but should rearrange easily to the three-membered ring structure with minimal activation.
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