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PhD Project - Defining the Electronic Structures of (Hetero)Metallocene Anions – He-MAn at The University of Manchester, listed on FindAPhD.com

PhD Project - An opportunity to define important trends in actinide covalency and relativistic expansion at The University of Manchester, listed on FindAPhD.com

A series of ten uranium(III) complexes with cyclopentadienyl and monodentate phosphine ligands [UCp3(PR3)] with R = Me, Et, nPr, iPr, tBu, Ph, Cy, F and CF3 was investigated using density functional ...

Isostructural trivalent lanthanide and actinide amidinates bearing the N,N’-bis(isopropyl)benzamidinate (iPr2BA) ligand [LnIII/AnIII(iPr2BA)3] (Ln = La, Nd, Sm, Eu, Yb, Lu; An = U, Np) have been synthesized and characterized in both solid and solution states. All compounds were examined in the solid state utilizing single crystal X-ray diffraction (SC-XRD), revealing a notable deviation in the actinide series with shortened bond lengths compared to the trend in the lanthanide series, suggesting a nonionic contribution to the actinide–ligand bonding. Quantum-chemical bonding analysis further elucidated the nature of these interactions, highlighting increased covalency within the actinide series, as evidenced by higher delocalization indices and greater 5f orbital occupation, except for Th(III) and Pa(III), which demonstrated substantial 6d orbital occupancies. An in-depth paramagnetic NMR study in solution also sheds light on the covalent character of actinide–ligand bonding, with the separation of pseudocontact (PCS) and contact shift (FCS) contributions employing the Bleaney and Reilley method. This analysis unveiled significant contact contributions in the actinide complexes, indicating enhanced covalency in actinide–ligand bonding. To corroborate these observations, an accurate PCS calculation method based on the Kuprov equation, incorporating both the distribution of electronic spin density and magnetic susceptibility obtained from CASSCF calculations, was applied and compared with experimental values.

Novel tetravalent actinide (AnIV) compounds with the Schiff base ligand pyrophen, including the transuranium elements Np and Pu, are characterized in solid state and solution, as well as by quantum c...

Applications are invited for a postdoctoral researcher post in the Bioinspired Inorganic Chemistry group led by Dr. Aidan McDonald based in the School of Chemistry at Trinity College Dublin, the Unive...