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Genuine quadruple bonds between two main-group atoms. Chemical bonding in AeF(−) (Ae = Be–Ba) and isoelectronic EF (E = B–Tl) and the particular role of d orbitals in covalent interactions of heavier alkaline-earth atoms
Quantum chemical calculations of anions AeF(−) (Ae = Be–Ba) and isoelectronic group-13 molecules EF (E = B–Tl) have been carried out using ab initio methods at the CCSD(T)/def2-TZVPP level and density functional theory employing BP86 various basis sets. The equilibrium distances, bond dissociation e...
| Autores principales: | , , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
The Royal Society of Chemistry
2023
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10171194/ https://www.ncbi.nlm.nih.gov/pubmed/37181783 http://dx.doi.org/10.1039/d3sc00830d |