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Computational Insights into Enhanced Uranium(IV/III/II)-Metal (Ni, Pt, and Pd) Bonding Interactions Aroused by Planar
Shu-Xian Hu1,2
1Department of Physics, University of Science and Technology Beijing, Beijing 100083, China.
Abstract:
Analyses of the series RMUL(thf)nCl2-n complexes (where M = group 10 transition metals, R = PPh3 and L stands for [CH2O(CH2)2NP(iPr)2]22- ligands; n = 0, 1, or 2 denote species 1, 2, or 3, respectively) were carried out with the means of quantum chemical calculations to understand the inherent difference and trends in stability and bonding features. Electronic structure analysis reveals that the oxidation states are M0/UIV, M0/UIII, and M0/UII in species 1, 2, and 3, respectively, which thus exhibits a unique M d10 configuration with dz2 being the highest occupied molecular orbital. The covalent single bond formed between U and M via the 6dx2-y2-ndx2-y2 interaction shows a slight increase in U-M bond strength from Pd to Ni or Pt within the same formula, being nearly independent of the residence of uranium. Further study on 1-Ni-based model compounds shows that the U-Ni bond strength significantly reduced when Ni was transferred from Ni0 3d10 to Ni1+ 3d9. Thus, the stability of the M-U direct bond corresponds to the planar M d10 configuration and short length for achieving orbital interaction. This notion explains the experimental findings in RPdUCl2L and presents fundamental insight for future endeavors for isolable complexes with U-M bonds.
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