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'''NiP 3 and White Phosphorus by Experimental Charge Density Analysis

Ist Teil von

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

Ort / Verlag

Germany

Erscheinungsjahr

2024

Link zum Volltext

Quelle

Wiley Online Library

Beschreibungen/Notizen

• An in-depth analysis of the description of bonding within Cp'''Ni-cyclo-P (Cp'''=1,2,4-tri-tert-butylcyclopentadienyl, [Ni]P ) 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 . A complementary bonding analysis shows insights into the reactivity of [Ni]P . The isolobal principle is reflected in every aspect of our analysis and the employed methods seamlessly predict the differences in reactivity of [Ni]P and P . Crystallographic modeling, solid-state NMR, and DFT calculations describe the dynamic behavior of the cyclo-P unit in the title molecule.