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Structural and Spectroscopic Comparison of Soft‐Se vs. Hard‐O Donor Bonding in Trivalent Americium/Neodymium Molecules

Journal Article · · Angewandte Chemie
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  1. Chemistry Division Los Alamos National Laboratory Los Alamos NM 87545 USA
  2. Theoretical Division Los Alamos National Laboratory Los Alamos NM 87545 USA
  3. Department of Chemistry and Biochemistry Florida State University 95 Chieftain Way Tallahassee FL 32306 USA
  4. Materials Physics and Applications Division Los Alamos National Laboratory Los Alamos NM 87545 USA
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AbstractCovalency is often considered to be an influential factor in driving An3+ vs. Ln3+ selectivity invoked by soft donor ligands. This is intensely debated, particularly the extent to which An3+/Ln3+ covalency differences prevail and manifest as the f‐block is traversed, and the effects of periodic breaks beyond Pu. Herein, two Am complexes, [Am{N(E=PPh2)2}3] (1‐Am, E=Se; 2‐Am, E=O) are compared to isoradial [Nd{N(E=PPh2)2}3] (1‐Nd, 2‐Nd) complexes. Covalent contributions are assessed and compared to U/La and Pu/Ce analogues. Through ab initio calculations grounded in UV‐vis‐NIR spectroscopy and single‐crystal X‐ray structures, we observe differences in f orbital involvement between Am–Se and Nd–Se bonds, which are not present in O‐donor congeners.
Research Organization:
Florida State University
Sponsoring Organization:
USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES)
Grant/Contract Number:
AC52-06NA25396; SC0016568
OSTI ID:
3023986
Alternate ID(s):
OSTI ID: 1786144
Journal Information:
Angewandte Chemie, Journal Name: Angewandte Chemie Journal Issue: 17 Vol. 133; ISSN 1521-3757; ISSN 0044-8249
Publisher:
WileyCopyright Statement
Country of Publication:
United States
Language:
English

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