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Probing the Isolobal Relation between Cp′′′NiP₃ and White Phosphorus by Experimental Charge Density Analysis

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Meurer, Florian ; Kleemiss, Florian ; Riesinger, Christoph ; Balázs, Gábor ; Vuković, Vedran ; Shenderovich, Ilya G. ; Jelsch, Christian ; Bodensteiner, Michael
Date of publication of this fulltext: 20 Feb 2024 06:52

This publication is part of the DEAL contract with Wiley.


An in-depth analysis of the description of bonding within Cp′′′Ni-cyclo-P3 (Cp′′′=1,2,4-tri-tert-butylcyclopentadienyl, [Ni]P3) 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 ...


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