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- W3143886703 abstract "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." @default.
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- W3143886703 date "2021-01-01" @default.
- W3143886703 modified "2023-10-14" @default.
- W3143886703 title "Through-Bond and Through-Space Interactions in [2,2]Cyclophanes" @default.
- W3143886703 doi "https://doi.org/10.21577/0103-5053.20210043" @default.
- W3143886703 hasPublicationYear "2021" @default.
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