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

URN to cite this document:: urn:nbn:de:bvb:355-epub-555679
DOI to cite this document:: 10.5283/epub.55567

Meurer, Florian

; Kleemiss, Florian

; Riesinger, Christoph ; Balázs, Gábor

; Vuković, Vedran ; Shenderovich, Ilya G.

; Jelsch, Christian ; Bodensteiner, Michael

License: Creative Commons Attribution 4.0
PDF
Early View
(1MB)

Date of publication of this fulltext: 20 Feb 2024 06:52

Alternative links to fulltext:DOI Publisher

This publication is part of the DEAL contract with Wiley.

Details

Preview: Early View

Export bibliographical data

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 ...