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Article Dans Une Revue Chemistry - A European Journal Année : 2024

Probing the Isolobal Relation between Cp′′′NiP 3 and White Phosphorus by Experimental Charge Density Analysis

Résumé

Abstract An in‐depth analysis of the description of bonding within Cp′′′Ni‐ cyclo ‐P 3 (Cp′′′=1,2,4‐ tri ‐tert‐butylcyclopentadienyl, [Ni]P 3 ) employing X‐ray diffraction based multipolar modeling, density functional theory (DFT) as well as an “experimental wavefunction” obtained from X‐ray restrained wavefunction (XRW) fitting is presented. The results are compared to DFT calculations on white phosphorus – an isolobal analogue to [Ni]P 3 . A complementary bonding analysis shows insights into the reactivity of [Ni]P 3 . The isolobal principle is reflected in every aspect of our analysis and the employed methods seamlessly predict the differences in reactivity of [Ni]P 3 and P 4 . Crystallographic modeling, solid‐state NMR, and DFT calculations describe the dynamic behavior of the cyclo ‐P 3 unit in the title molecule.
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Dates et versions

hal-04467408 , version 1 (20-02-2024)

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Florian Meurer, Florian Kleemiss, Christoph Riesinger, Gábor Balázs, Vedran Vuković, et al.. Probing the Isolobal Relation between Cp′′′NiP 3 and White Phosphorus by Experimental Charge Density Analysis. Chemistry - A European Journal, In press, ⟨10.1002/chem.202303762⟩. ⟨hal-04467408⟩
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