Enhanced 5f-δ bonding in [U(C7H7)2]-: C K-edge XAS, magnetism, and ab initio calculations

Yusen Qiao; Gaurab Ganguly; Corwin H Booth; Jacob A Branson; Alexander S Ditter; Daniel J Lussier; Liane M Moreau; Dominic R Russo; Dumitru-Claudiu Sergentu; David K Shuh; Taoxiang Sun; Jochen Autschbach; Stefan G Minasian

doi:10.1039/d1cc03414f

Enhanced 5f-δ bonding in [U(C₇H₇)₂]^-: C K-edge XAS, magnetism, and ab initio calculations

Chem Commun (Camb). 2021 Sep 21;57(75):9562-9565. doi: 10.1039/d1cc03414f.

Authors

Affiliations

¹ Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA. [email protected].
² Department of Chemistry, University at Buffalo, State University of New York, Buffalo, NY 14260-3000, USA. [email protected].
³ Department of Chemistry, University of California, Berkeley, CA 94720, USA.

PMID: 34546232
DOI: 10.1039/d1cc03414f

Abstract

5f covalency in [U(C₇H₇)₂]^- was probed with carbon K-edge X-ray absorption spectroscopy (XAS) and electronic structure theory. The results revealed U 5f orbital participation in δ-bonding in both the ground- and core-excited states; additional 5f ϕ-mixing is observed in the core-excited states. Comparisons with U(C₈H₈)₂ show greater δ-covalency for [U(C₇H₇)₂]^-.

Grants and funding

S10 OD024973/OD/NIH HHS/United States