Bonding trends across the series of tricarbonato-actinyl anions [(AnO2)(C3) 3] 4- (An = U–Cm): the plutonium turn

Liu, Jian-Biao; Chen, Guo P.; Huang, Wei; Clark, David L.; Schwarz, W. H.  Eugen; Li, Jun

doi:10.1039/C6DT03953G

Title: Bonding trends across the series of tricarbonato-actinyl anions [(AnO₂)(C₃) ₃] ^4- (An = U–Cm): the plutonium turn

Journal Article · Sun Jan 01 00:00:00 EST 2017 · Dalton Transactions

DOI:https://doi.org/10.1039/C6DT03953G· OSTI ID:1372979

Liu, Jian-Biao; Chen, Guo P.; Huang, Wei; Clark, David L.; Schwarz, W. H. Eugen;

Actinyl-tricarbonato anions [(AnO₂)(CO₃)₃]^4- (An = U-Cm) in various environments were investigated using theoretical approaches of quantum-mechanics, molecular-mechanics and cluster-models. Cations and solvent molecules in the 2^nd coordination sphere affect the equatorial An←O_eq bonds more than the axial An$$\equiv$$O_ax bonds. Common actinide contraction is found for calculated and experimental axial bond lengths of ₉₂U to ₉₄Pu, though no longer for ₉₄Pu to ₉₆Cm. The tendency of U to Pu forming actinyl(vi) species dwindles away toward Cm, which already features the preferred An^III/Ln^III oxidation state of the later actinides and all lanthanides. The well known change from d-type to typical U-Pu-Cm type and then to f-type behavior is labeled as the plutonium turn, a phenomenon that is caused by f-orbital energy-decrease and f-orbital localization with increase of both nuclear charge and oxidation state, and a non-linear variation of effective f-electron population across the actinide series. Both orbital and configuration mixing and occupation of antibonding 5f type orbitals increase, weakening the AnO_ax bonds and reducing the highest possible oxidation states of the later actinides.

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Research Organization:: Pacific Northwest National Laboratory (PNNL), Richland, WA (United States). Environmental Molecular Sciences Laboratory (EMSL)

Sponsoring Organization:: USDOE

DOE Contract Number:: AC05-76RL01830

OSTI ID:: 1372979

Report Number(s):: PNNL-SA-125514; 47951; KP1704020

Journal Information:: Dalton Transactions, Vol. 46, Issue 8; ISSN 1477-9226

Publisher:: Royal Society of Chemistry

Country of Publication:: United States

Language:: English

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Title: Bonding trends across the series of tricarbonato-actinyl anions [(AnO₂)(C₃) ₃] ^4- (An = U–Cm): the plutonium turn