Details

Autor(en) / Beteiligte

• Meurer, Florian
• Kleemiss, Florian
• Riesinger, Christoph
• Balázs, Gábor
• Vuković, Vedran
• Shenderovich, Ilya G.
• Jelsch, Christian
• Bodensteiner, Michael

Titel

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

Ist Teil von

• Chemistry : a European journal, 2024-04, Vol.30 (19), p.e202303762-e202303762

Erscheinungsjahr

2024

Link zum Volltext

Quelle

Wiley Blackwell Single Titles

Beschreibungen/Notizen

• 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.