Simultaneous occurrence of quadruple lewis acid–base interactions between selenium atoms in selenocarbonyl dimers
High-level quantum chemical calculations are performed to investigate C=Se···Se=C interactions. Bounded structures are found with binding energies between @4 and @7 kJmol@1. An energy decomposition analysis shows that dispersion is the more attractive term, and in all cases save one, the electro...
Guardado en:
| Autores principales: | , , , |
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| Formato: | Artículo |
| Lenguaje: | Inglés |
| Publicado: |
Wiley VCH Verlag
2021
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| Materias: | |
| Acceso en línea: | http://repositorio.unne.edu.ar/handle/123456789/27923 |
| Aporte de: |
| Sumario: | High-level quantum chemical calculations are performed to investigate
C=Se···Se=C interactions. Bounded structures are
found with binding energies between @4 and @7 kJmol@1. An
energy decomposition analysis shows that dispersion is the
more attractive term, and in all cases save one, the electrostatic
interaction is attractive despite each selenium atom having a
positive s-hole at the extension of the C=Se bond. The topological
analysis of the molecular electrostatic potential and
L(r)=@r21(r) function, and natural bond orbital analysis reveal
that these particular Se···Se contacts can be considered to be
quadruple Lewis acid–base interactions. |
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