Halogen Bonds Stabilised by an Electronic Exchange Channel
The σ-hole is an important concept which has been widely used lately to describe the halogen bond (XB) essentially as electrostatic in nature. However, this idea is not free of controversy. For the sake of this work, localised molecular orbital energy decomposition analysis (LMOEDA), interacting qua...
| Autores: | , |
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| Tipo de recurso: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2021 |
| País: | Argentina |
| Institución: | Consejo Nacional de Investigaciones Científicas y Técnicas |
| Repositorio: | CONICET Digital (CONICET) |
| Idioma: | inglés |
| OAI Identifier: | oai:ri.conicet.gov.ar:11336/170663 |
| Acceso en línea: | http://hdl.handle.net/11336/170663 |
| Access Level: | acceso abierto |
| Palabra clave: | BOND THEORY EDA ELECTROSTATIC POTENTIAL EXCHANGE INTERACTIONS HALOGEN BONDS https://purl.org/becyt/ford/1.4 https://purl.org/becyt/ford/1 |
| Sumario: | The σ-hole is an important concept which has been widely used lately to describe the halogen bond (XB) essentially as electrostatic in nature. However, this idea is not free of controversy. For the sake of this work, localised molecular orbital energy decomposition analysis (LMOEDA), interacting quantum atom (IQA) method and analysis of the electrostatic potential have been applied to O−Cl⋅⋅⋅B (B=CO, PH3, SH2, CS, NH3, OH−) complexes. The results show that in their equilibrium geometry the stabilizing effect that arises from the Pauli exclusion principle is larger in magnitude than the electrostatic interactions. Besides, it appears that an electronic exchange channel is established at a certain approach distance between the monomers. |
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