Paving the way for the synthesis of a series of divalent actinide complexes: a theoretical perspective

Dalton Transactions : an International Journal of Inorganic Chemistry
Q-Y WuW-Q Shi

Abstract

Recently, the +2 formal oxidation state in soluble molecular complexes for lanthanides (La-Nd, Sm-Lu) and actinides (Th and U) has been discovered [W. J. Evans, et al., J. Am. Chem. Soc., 2011, 133, 15914; J. Am. Chem. Soc., 2012, 134, 8420; J. Am. Chem. Soc., 2013, 135, 13310; Chem. Sci., 2015, 6, 517]. To explore the nature of the bonding and stabilities of the low-valent actinide complexes, a series of divalent actinide species, [AnCp'3](-) (An[double bond, length as m-dash]Th-Am, Cp' = [η(5)-C5H4(SiMe3)](-)) have been investigated in THF solution using scalar relativistic density functional theory. The electronic structures and electron affinity properties were systematically studied to identify the interactions between the +2 actinide ions and Cp' ligands. The ground state electron configurations for the [AnCp'3](-) species are [ThCp'3](-) 6d(2), [PaCp'3](-) 5f(2)6d(1), [UCp'3](-) 5f(3)6d(1), [NpCp'3](-) 5f(5), [PuCp'3](-) 5f(6), and [AmCp'3](-) 5f(7), respectively, according to the MO analysis. The total bonding energy decreases from the Th- to the Am-complex and the electrostatic interactions mainly dominate the bonding between the actinide atom and ligands. The electron affinity analysis suggests that the reduction reac...Continue Reading

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Mar 7, 2014·The Journal of Physical Chemistry. a·Qun-Yan WuWei-Qun Shi
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Sep 4, 2014·Inorganic Chemistry·Qun-Yan WuWei-Qun Shi
Jan 15, 2015·The Journal of Physical Chemistry. a·Qun-Yan WuWei-Qun Shi
Apr 17, 2015·Nature Communications·Samantha K CaryThomas E Albrecht-Schmitt

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Citations

Apr 21, 2016·Dalton Transactions : an International Journal of Inorganic Chemistry·Fabrizio OrtuDavid P Mills
Aug 25, 2018·Dalton Transactions : an International Journal of Inorganic Chemistry·Qun-Yan WuWei-Qun Shi
Jun 14, 2019·Angewandte Chemie·Conrad A P GoodwinPing Yang
Apr 4, 2017·Angewandte Chemie·Christos ApostolidisFrank T Edelmann
Jan 27, 2018·Dalton Transactions : an International Journal of Inorganic Chemistry·Hong-Bo ZhaoQing-Jiang Pan
Nov 10, 2020·Dalton Transactions : an International Journal of Inorganic Chemistry·Qun-Yan WuWei-Qun Shi

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