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Title: Similar ligand–metal bonding for transition metals and actinides? 5f 1 U(C 7 H 7 ) 2 versus 3d n metallocenes

A computational analysis of the electronic structure, bonding and magnetic properties in the 5f 1 U(C 7 H 7 ) 2 complex vs. 3d metallocenes is performed. Notably, it is shown that the proton hyperfine coupling constant in U(C 7 H 7 ) 2 is the same in sign and magnitude to that of the 3d 7 cobaltocene, but the two systems do not share a similar covalent metal–ligand bonding.
Authors:
ORCiD logo [1] ; ORCiD logo [1] ; ORCiD logo [1]
  1. Department of Chemistry, University at Buffalo, State University of New York, Buffalo, USA
Publication Date:
Grant/Contract Number:
SC0001136
Type:
Published Article
Journal Name:
Chemical Science
Additional Journal Information:
Journal Name: Chemical Science Journal Volume: 9 Journal Issue: 29; Journal ID: ISSN 2041-6520
Publisher:
Royal Society of Chemistry (RSC)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United Kingdom
Language:
English
OSTI Identifier:
1459033

Sergentu, Dumitru-Claudiu, Gendron, Frédéric, and Autschbach, Jochen. Similar ligand–metal bonding for transition metals and actinides? 5f 1 U(C 7 H 7 ) 2 − versus 3d n metallocenes. United Kingdom: N. p., Web. doi:10.1039/C7SC05373H.
Sergentu, Dumitru-Claudiu, Gendron, Frédéric, & Autschbach, Jochen. Similar ligand–metal bonding for transition metals and actinides? 5f 1 U(C 7 H 7 ) 2 − versus 3d n metallocenes. United Kingdom. doi:10.1039/C7SC05373H.
Sergentu, Dumitru-Claudiu, Gendron, Frédéric, and Autschbach, Jochen. 2018. "Similar ligand–metal bonding for transition metals and actinides? 5f 1 U(C 7 H 7 ) 2 − versus 3d n metallocenes". United Kingdom. doi:10.1039/C7SC05373H.
@article{osti_1459033,
title = {Similar ligand–metal bonding for transition metals and actinides? 5f 1 U(C 7 H 7 ) 2 − versus 3d n metallocenes},
author = {Sergentu, Dumitru-Claudiu and Gendron, Frédéric and Autschbach, Jochen},
abstractNote = {A computational analysis of the electronic structure, bonding and magnetic properties in the 5f 1 U(C 7 H 7 ) 2 − complex vs. 3d metallocenes is performed. Notably, it is shown that the proton hyperfine coupling constant in U(C 7 H 7 ) 2 − is the same in sign and magnitude to that of the 3d 7 cobaltocene, but the two systems do not share a similar covalent metal–ligand bonding.},
doi = {10.1039/C7SC05373H},
journal = {Chemical Science},
number = 29,
volume = 9,
place = {United Kingdom},
year = {2018},
month = {1}
}

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