| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1327180 | Journal of Organometallic Chemistry | 2007 | 4 Pages |
Equilibrium structures of silatranyl and germatranyl cations as well as corresponding fluoroatranes are obtained at the B3LYP/cc-pVDZ level of theory. Changes in the bonding on going from germatranyl cation to a neutral molecule are analyzed by using the NBO method. In contrast to three-coordinate planar germylium cations, germatranyl cation does not possess a vacant orbital which is involved in the formation of the transannular bond. However, in germatrane upon formation of an “external” bond with a fluorine anion the inversion of this orbital occurs to accept halogen electron pairs. The presence of the GeF bond drastically changes the scheme of bonding in the GeO3N moiety compared to that of cation through the formation of interactions of a fluorine atom with equatorial oxygens.
Graphical abstractStereoelectronic structure of germatranylium ion in comparison with classical three-coordinated cation (RO)3 Ge+ is obtained at the B3LYP/cc-pVDZ level of theory. Changes in the bonding on going from cation to a neutral molecule are analyzed by using the NBO method.Figure optionsDownload full-size imageDownload as PowerPoint slide
