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Noble Gas—Silicon Cations: Theoretical Insights into the Nature of the Bond
| Content Provider | MDPI |
|---|---|
| Author | Borocci, Stefano Grandinetti, Felice Sanna, Nico |
| Copyright Year | 2022 |
| Description | The structure, stability, and bonding situation of some exemplary noble gas-silicon cations were investigated at the MP2/aVTZ level of theory. The explored species include the mono-coordinated NgSiX_{3}$^{+}$ (Ng = He-Rn; X = H, F, Cl) and NgSiF_{2}$^{2+}$ (Ng = He-Rn), the di-coordinated Ar_{2}SiX_{3}$^{+}$ (X = H, F, Cl), and the “inserted” FNgSiF_{2}$^{+}$ (Ng = Kr, Xe, Rn). The bonding analysis was accomplished by the method that we recently proposed to assay the bonding situation of noblegas compounds. The Ng-Si bonds are generally tight and feature a partial contribution of covalency. In the NgSiX_{3}$^{+}$, the degree of the Ng-Si interaction mirrors the trends of two factors, namely the polarizability of Ng that increases when going from Ng = He to Ng = Rn, and the Lewis acidity of SiX_{3}$^{+}$ that decreases in the order SiF_{3}$^{+}$ > SiH_{3}$^{+}$ > SiCl_{3}$^{+}$. For the HeSiX_{3}$^{+}$, it was also possible to catch peculiar effects referable to the small size of He. When going from the NgSiF_{3}$^{+}$ to the NgSiF_{2}$^{2+}$, the increased charge on Si promotes an appreciable increase inthe Ng-Si interaction, which becomes truly covalent for the heaviest Ng. The strength of the bond also increases when going from the NgSiF_{3}$^{+}$ to the “inserted” FNgSiF_{2}$^{+}$, likely due to the cooperative effect of the adjacent F atom. On the other hand, the ligation of a second Ar atom to ArSiX_{3}$^{+}$ (X = H, F, Cl), as to form Ar_{2}(SiX_{3}$^{+}$), produces a weakening of the bond. Our obtained data were compared with previous findings already available in the literature. |
| Starting Page | 4592 |
| e-ISSN | 14203049 |
| DOI | 10.3390/molecules27144592 |
| Journal | Molecules |
| Issue Number | 14 |
| Volume Number | 27 |
| Language | English |
| Publisher | MDPI |
| Publisher Date | 2022-07-19 |
| Access Restriction | Open |
| Subject Keyword | Molecules Atomic, Molecular and Chemical Physics Bonding Analysis Electron Energy Density Noble Gas-silicon Cations Noble Gas Complexes Noble Gas Inserted Compounds |
| Content Type | Text |
| Resource Type | Article |
