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- W2020147748 endingPage "14917" @default.
- W2020147748 startingPage "14917" @default.
- W2020147748 abstract "The structural, electronic, bonding and magnetotropic properties of inclusion compounds formed upon interaction of cerium monoxide, CeO, with buckybowls (quadrannulene, C31H16, corannulene, C20H10 and sumanene, C21H12) have been investigated by DFT calculations. For the sake of comparison the structural, electronic, bonding and magnetotropic spectroscopic properties of related annulenes (cyclobutadiene, C4H4, benzene, C6H6 and cyclooctatetraene, C8H8) have also been investigated at the same level of theory. The metal–ligand bonding was characterized by Natural Bond Orbital (NBO) analysis. Despite the weak covalent interactions involving π⋯π*, δ⋯π* and φ⋯π* interactions in some adducts the larger part of the interaction energy is due to electrostatic and dispersion forces. The effect of the adduct formation on the structural and magnetotropic properties of the coordinated buckybowls and annulenes has also been explored by employing electronic structure computational techniques." @default.
- W2020147748 created "2016-06-24" @default.
- W2020147748 creator A5020722441 @default.
- W2020147748 date "2012-01-01" @default.
- W2020147748 modified "2023-09-23" @default.
- W2020147748 title "Binding of cerium monoxide to annulenes and buckybowls" @default.
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- W2020147748 doi "https://doi.org/10.1039/c2cp41457k" @default.
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