Lewis Acid Properties of Tetrel Tetrafluorides—The Coincidence of the -Hole Concept with the QTAIM Approach
Tetrel bond is analysed for a series of ZF(4) (Z = C, Si, Ge) complexes with one and two NH3 or AsH3 ligands. The MP2/aug-cc-pVTZ calculations were performed and supported by results of the Quantum Theory of Atoms in Molecules (QTAIM) and the Natural Bond Orbitals (NBO) approaches. The Z-tetrel atom...
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| Tipo de recurso: | artículo |
| Fecha de publicación: | 2017 |
| País: | España |
| Institución: | Universidad del País Vasco |
| Repositorio: | Addi. Archivo Digital para la Docencia y la Investigación |
| OAI Identifier: | oai:addi.ehu.eus:10810/27435 |
| Acceso en línea: | http://hdl.handle.net/10810/27435 |
| Access Level: | acceso abierto |
| Palabra clave: | tetrel bond sigma-hole Quantum Theory of "Atoms in Molecules" Natural Bond Orbital (NBO) method electron charge density shift supramolecular force molecular-complexes bonding interaction crystal-structures matrix-isolation s(n)2 reaction basis-sets ab-initio pseudopotentials ammonia |
| Sumario: | Tetrel bond is analysed for a series of ZF(4) (Z = C, Si, Ge) complexes with one and two NH3 or AsH3 ligands. The MP2/aug-cc-pVTZ calculations were performed and supported by results of the Quantum Theory of Atoms in Molecules (QTAIM) and the Natural Bond Orbitals (NBO) approaches. The Z-tetrel atoms of complexes analysed interact through their sigma-holes with nitrogen or arsenic Lewis base centres; these interactions correspond to the Z-N/As bond paths according to the QTAIM approach. The QTAIM and NBO results show that these interactions are relatively strong and they possess numerous characteristics of covalent bonds. The theoretical analysis is supported by the discussion on crystal structures which are characterized by the same type interactions. |
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