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†

Yusen Qiao,‡^a Gaurab Ganguly,

‡§^b Corwin H. Booth,^a Jacob A. Branson,

^ac Alexander S. Ditter,^a Daniel J. Lussier,^ac Liane M. Moreau,^a Dominic R. Russo,^ac Dumitru-Claudiu Sergentu,

^b David K. Shuh,

^a Taoxiang Sun,^a Jochen Autschbach

*^b and Stefan G. Minasian

*^a

Author affiliations

* Corresponding authors

^a Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA
E-mail: sgminasian@lbl.gov

^b Department of Chemistry, University at Buffalo, State University of New York, Buffalo, NY 14260-3000, USA
E-mail: jochena@buffalo.edu

^c Department of Chemistry, University of California, Berkeley, CA 94720, USA

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]⁻.

Chemical Communications

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

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

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