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...

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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
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Bonding
Electronic structure
Excitation
X ray absorption
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container_end_page 9565
container_issue 75
container_start_page 9562
container_title Chemical communications (Cambridge, England)
container_volume 57
creator 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
description 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 ) ] .
doi_str_mv 10.1039/d1cc03414f
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source Royal Society Of Chemistry Journals 2008-; Alma/SFX Local Collection
subjects Bonding
Electronic structure
Excitation
X ray absorption
title Enhanced 5f-δ bonding in [U(C 7 H 7 ) 2 ] - : C K-edge XAS, magnetism, and ab initio calculations
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