The duality of electron localization and covalency in lanthanide and actinide metallocenes

Smiles, Danil E.; Batista, Enrique R.; Booth, Corwin H.; Clark, David L.; Keith, Jason M.; Kozimor, Stosh A.; Martin, Richard L.; Minasian, Stefan G.; Shuh, David K.; Stieber, S. Chantal E.; Tyliszczak, Tolek

doi:10.1039/C9SC06114B

Title: The duality of electron localization and covalency in lanthanide and actinide metallocenes

Journal Article · 31 December 2019 · Chemical Science

DOI: https://doi.org/10.1039/C9SC06114B · OSTI ID:1599477

Smiles, Danil E. ^[1];

^[2]; Booth, Corwin H. ^[1]; Clark, David L. ^[2];

^[3];

^[2]; Martin, Richard L. ^[2];

^[1];

^[4]; Tyliszczak, Tolek ^[1]

Lawrence Berkeley National Laboratory; Berkeley; USA
Los Alamos National Laboratory; Los Alamos; USA
Colgate University; Hamilton; USA
California State Polytechnic University; Pomona; USA

Unequivocal experimental evidence for carbon 2p and cerium 4f orbital mixing in cerocene, Ce(C₈H₈)₂is provided from carbon K-edge and Ce M_5,4-edge X-ray absorption spectroscopies and corroborated with DFT and configuration interaction calculations.

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Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division; USDOE National Nuclear Security Administration (NNSA); National Science Foundation (NSF)

Grant/Contract Number:: 89233218CNA000001; AC02-05CH11231; AC52-06NA25396

OSTI ID:: 1599477

Alternate ID(s):: OSTI ID: 1756326; OSTI ID: 1634954

Journal Information:: Chemical Science, Journal Name: Chemical Science Journal Issue: 10 Vol. 11; ISSN 2041-6520; ISSN CSHCBM

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United Kingdom

Language:: English

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