Through-Bond and Through-Space Interactions in [2,2]Cyclophanes
| Autor: | Renato L. T. Parreira, Letícia Bermudes Peixoto, Renato Pereira Orenha, Rafael Martinez Madeira, Sérgio E. Galembeck |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2021 |
| Předmět: |
chemistry.chemical_classification
Physics Electron density Valence (chemistry) interacting quantum atoms (IQA) Atoms in molecules General Chemistry [2 2]cyclophanes Electron localization function through bond interaction non-covalent interaction Atomic orbital chemistry Covalent bond Chemical physics Non-covalent interactions Molecular orbital through space interaction |
| Zdroj: | Journal of the Brazilian Chemical Society, Volume: 32, Issue: 7, Pages: 1447-1455, Published: 02 JUL 2021 Journal of the Brazilian Chemical Society v.32 n.7 2021 Journal of the Brazilian Chemical Society Sociedade Brasileira de Química (SBQ) instacron:SBQ |
| Popis: | The interpretation of the distortions of the electron distribution in [2,2]cyclophanes (22-CPs) is controversial. Some studies indicate that there is an accumulation of electron density (ρ) outside the cavity of 22-CPs. The nature of through-space (ts) interaction is still under debate. The relative importance of ts and through-bond (tb) is an open question. In an attempt to clarify these points, we have investigated five 22-CPs and their corresponding toluene dimers by molecular orbitals analysis, electron density difference analysis, some topological analysis of ρ (quantum theory of atoms in molecules (QTAIM), electron localization function (ELF) and noncovalent interactions (NCI)), and energy decomposition analysis with natural orbitals for chemical valence (EDA-NOCV). ρ is concentrated inside the inter-ring region. All the analyses indicated that ts is predominant. The ts is composed by attractive dispersion and Pauli repulsion, with a small covalent contribution. Except for 1 and 6, all the compounds present inter-ring bond paths. |
| Databáze: | OpenAIRE |
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