Enhanced 5f-δ bonding in [U(C 7 H 7 ) 2 ] - : C K-edge XAS, magnetism, and ab initio calculations

Enhanced 5f-δ bonding in [U(C 7 H 7 ) 2 ] - : C K-edge XAS, magnetism, and ab initio calculations

5f covalency in [U(C H ) ] 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. Compa...

Ausführliche Beschreibung

Gespeichert in:
Bibliographische Detailangaben
Veröffentlicht in:Chemical communications (Cambridge, England) England), 2021-09, Vol.57 (75), p.9562-9565
Hauptverfasser: Qiao, Yusen, Ganguly, Gaurab, Booth, Corwin H, Branson, Jacob A, Ditter, Alexander S, Lussier, Daniel J, Moreau, Liane M, Russo, Dominic R, Sergentu, Dumitru-Claudiu, Shuh, David K, Sun, Taoxiang, Autschbach, Jochen, Minasian, Stefan G
Format: Artikel
Sprache:eng
Schlagworte:
Bonding
Electronic structure
Excitation
X ray absorption
Online-Zugang:Volltext
Tags: Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
Beschreibung
Zusammenfassung:5f covalency in [U(C H ) ] 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(C H ) show greater δ-covalency for [U(C H ) ] .
ISSN:1359-7345
1364-548X
DOI:10.1039/d1cc03414f