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...

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Detalles Bibliográficos
Autores principales: Liu, Ruiqin, Qin, Lei, Zhang, Zhaoyin, Zhao, Lili, Sagan, Filip, Mitoraj, Mariusz, Frenking, Gernot
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2023
Materias:
Chemistry
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

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10171194/
https://www.ncbi.nlm.nih.gov/pubmed/37181783
http://dx.doi.org/10.1039/d3sc00830d

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