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- W2790139447 abstract "Abstract Rhodium boryl complexes are valuable catalysts for hydro- or diboration reactions of alkenes, but can also react with ketones (R 2 C=O) and imines (R 2 C=NR′) giving rise to insertion products having formally Rh–R 2 C–O/NR′–B linkages. The resulting molecular structures, however, may show complex metal–ligand and ligand–ligand interaction patterns with often unclear metal–ligand connectivities (hapticities, η n ). In order to assign the correct hapticity in a set of asymmetric rhodium-allyl compounds with molecular structures indicating η 1−5 bonding, a comprehensive DFT study was conducted. The study comprises determination of a variety of real-space bonding indicators derived from computed electron and pair densities according to the AIM, ELI-D, NCI, and DORI topological and surface approaches, which uncover the metal–ligand connectivties and suggest an asymmetric ligand–metal donation/metal–ligand back-donation framework according to the Dewar–Chatt–Duncanson model." @default.
- W2790139447 created "2018-03-29" @default.
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- W2790139447 date "2018-03-02" @default.
- W2790139447 modified "2023-09-26" @default.
- W2790139447 title "Hapticity of asymmetric rhodium-allyl compounds in the light of real-space bonding indicators" @default.
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- W2790139447 doi "https://doi.org/10.1515/zkri-2017-2141" @default.
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