Probing the Isolobal Relation between Cp′′′NiP3 and White Phosphorus by Experimental Charge Density Analysis
Year: 2024
Type: article
Abstract: 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 isolobal analogue to [Ni]P3. A complementary bonding analysis shows insights into the reactivity of [Ni]P3. The isolobal principle is reflected in every aspect of our analysis and the employed methods seamlessly predict the differences in reactivity of [Ni]P3 and P4. Crystallographic modeling, solid‐state NMR, and DFT calculations describe the dynamic behavior of the cyclo‐P3 unit in the title molecule.
Source: Chemistry - A European Journal
Authors: Florian Meurer, Florian Kleemiss, Christoph Riesinger, Gábor Balázs, Vedran Vuković, Ilya G. Shenderovich, Christian Jelsch, Michael Bodensteiner
Language: English
Subfield: Inorganic Chemistry
Field: Chemistry
Domain: Physical Sciences
Open Access status: hybrid
Estimated APC paid: $4,640
Award: G2483439074
OpenAlex ID: W4391263573