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Theoretical studies on the structures and reactivity of silylenoids. III. The structures and isomerization of silylenoid H2SiNaF

✍ Scribed by Shengyu Feng; Dacheng Feng; Conghao Deng

Publisher: Elsevier Science
Year: 1993
Tongue: English
Weight: 420 KB
Volume: 214
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(93)85461-v

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✦ Synopsis

The potential energy surface of the singlet silylenoid H,SiNaF has been examined by ab initio calculations. The 3-21G and 6-3 1 G* 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 hvo basic structures in which silylenoid, H,SiNaF, exists and takes part in chemical reactions. The classical tetrahedral and o-complex forms are also local minima, but should rearrange easily to the three-membered ring structure with minimal activation.

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