Structural aspects of a possible transannular interaction in silatranes and azasilatranes: An ab initio study
✍ Scribed by Tor Dahl; Per N. Skancke
- Publisher
- John Wiley and Sons
- Year
- 1996
- Tongue
- English
- Weight
- 769 KB
- Volume
- 60
- Category
- Article
- ISSN
- 0020-7608
No coin nor oath required. For personal study only.
✦ Synopsis
Complete geometry optimizations using ab initio SCF/3-21G* calculations were performed on silatrane and azasilatrane, on their fluoro derivatives, and on methylsilatrane. By comparison with optimized geometries obtained for a series of model systems, the predicted transannular internuclear distances were interpreted in terms of the combined effects of electronegative substituents on Si and the anomeric interaction in the silatranes. The predicted geometries indicate that there is a weak transannular interaction in silatrane and a more significaFt one in azasilatrane, the predicted equilibrium distances being 2.66 and 2.15 A, respectively.