Enhanced 5f-δ bonding in [U(C7H7)2]−: C K-edge XAS, magnetism, andab initiocalculations

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, andab initiocalculations

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

Chemistry

Lawrence Berkeley National Laboratory
SUNY Buffalo
University of California at Berkeley

Research output: Contribution to journal › Article › peer-review

19 Scopus citations

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.

Original language	English
Pages (from-to)	9562-9565
Number of pages	4
Journal	Chemical Communications
Volume	57
Issue number	75
DOIs	https://doi.org/10.1039/d1cc03414f
State	Published - Sep 25 2021

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10.1039/d1cc03414f

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@article{46743e9af13346f28fc4764ce339d460,

title = "Enhanced 5f-δ bonding in [U(C7H7)2]−: C K-edge XAS, magnetism, andab initiocalculations",

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.",

author = "Yusen Qiao and Gaurab Ganguly and Booth, \{Corwin H.\} and Branson, \{Jacob A.\} and Ditter, \{Alexander S.\} and Lussier, \{Daniel J.\} and Moreau, \{Liane M.\} and Russo, \{Dominic R.\} and Sergentu, \{Dumitru Claudiu\} and Shuh, \{David K.\} and Taoxiang Sun and Jochen Autschbach and Minasian, \{Stefan G.\}",

note = "Publisher Copyright: {\textcopyright} The Royal Society of Chemistry 2021.",

year = "2021",

month = sep,

day = "25",

doi = "10.1039/d1cc03414f",

language = "English",

volume = "57",

pages = "9562--9565",

journal = "Chemical Communications",

issn = "1359-7345",

publisher = "Royal Society of Chemistry",

number = "75",

}

TY - JOUR

T1 - Enhanced 5f-δ bonding in [U(C7H7)2]−

T2 - C K-edge XAS, magnetism, andab initiocalculations

AU - Qiao, Yusen

AU - Ganguly, Gaurab

AU - Booth, Corwin H.

AU - Branson, Jacob A.

AU - Ditter, Alexander S.

AU - Lussier, Daniel J.

AU - Moreau, Liane M.

AU - Russo, Dominic R.

AU - Sergentu, Dumitru Claudiu

AU - Shuh, David K.

AU - Sun, Taoxiang

AU - Autschbach, Jochen

AU - Minasian, Stefan G.

PY - 2021/9/25

Y1 - 2021/9/25

N2 - 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.

AB - 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.

UR - https://www.scopus.com/pages/publications/85115717177

U2 - 10.1039/d1cc03414f

DO - 10.1039/d1cc03414f

M3 - Article

C2 - 34546232

AN - SCOPUS:85115717177

SN - 1359-7345

VL - 57

SP - 9562

EP - 9565

JO - Chemical Communications

JF - Chemical Communications

IS - 75

ER -

Enhanced 5f-δ bonding in [U(C₇H₇)₂]⁻: C K-edge XAS, magnetism, andab initiocalculations

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Enhanced 5f-δ bonding in [U(C7H7)2]−: C K-edge XAS, magnetism, andab initiocalculations

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Enhanced 5f-δ bonding in [U(C₇H₇)₂]⁻: C K-edge XAS, magnetism, andab initiocalculations