Meurer, Florian and Kleemiss, Florian and Riesinger, Christoph and Balazs, Gabor and Vukovic, Vedran and Shenderovich, Ilya G. and Jelsch, Christian and Bodensteiner, Michael (2024) Probing the Isolobal Relation between Cp′′′NiP3 and White Phosphorus by Experimental Charge Density Analysis. CHEMISTRY-A EUROPEAN JOURNAL, 30 (19). e202303762. ISSN 0947-6539, 1521-3765
Full text not available from this repository. (Request a copy)Abstract
An in-depth analysis of the description of bonding within Cp ''' Ni-cyclo-P-3 (Cp '''=1,2,4-tri-tert-butylcyclopentadienyl, [Ni]P-3) 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-3. A complementary bonding analysis shows insights into the reactivity of [Ni]P-3. The isolobal principle is reflected in every aspect of our analysis and the employed methods seamlessly predict the differences in reactivity of [Ni]P-3 and P-4. Crystallographic modeling, solid-state NMR, and DFT calculations describe the dynamic behavior of the cyclo-P-3 unit in the title molecule.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | X-RAY-DIFFRACTION; ELECTRON-DENSITY; WAVE-FUNCTION; METAL; COORDINATION; QUALITY; Structure elucidation; Isolobal relationship; X-ray diffraction; Quantum Chemistry; NMR spectroscopy |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Central Analytical Services |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 14 Jan 2026 05:50 |
| Last Modified: | 14 Jan 2026 05:50 |
| URI: | https://pred.uni-regensburg.de/id/eprint/64277 |
Actions (login required)
 |
View Item |
