Periodic Trends in Actinyl Thio-Crown Ether Complexes

Hu, Shu-Xian; Liu, Jing-Jing; Gibson, John K.; Li, Jun

doi:10.1021/acs.inorgchem.7b03277

Title: Periodic Trends in Actinyl Thio-Crown Ether Complexes

Journal Article · Mon Feb 12 00:00:00 EST 2018 · Inorganic Chemistry

DOI:https://doi.org/10.1021/acs.inorgchem.7b03277· OSTI ID:1461132

Hu, Shu-Xian ^[1]; Liu, Jing-Jing ^[2];

^[3];

^[2]

Beijing Computational Science Research Center, Beijing (China); Tsinghua Univ., Beijing (China). Dept. of Chemistry and Key Lab. of Organic Optoelectronics & Molecular Engineering of Ministry of Education
Tsinghua Univ., Beijing (China). Dept. of Chemistry and Key Lab. of Organic Optoelectronics & Molecular Engineering of Ministry of Education
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Chemical Sciences Division

In-cavity complexes and their bonding features between thio-crown (TC) ethers and f-elements are unexplored so far. In this paper, actinyl(VI) (An = U, Np, Pu, Am, and Cm) complexes of TC ethers have been characterized using relativistic density functional theory. The TC ether ligands include tetrathio-12-crown-4 (12TC4), pentathio-15-crown-5 (15TC5), and hexathio-18-crown-6 (18TC6). On the basis of the calculations, it is found that the "double-decker" sandwich structure of AnO₂(12TC4)₂²⁺ and "side-on" structure AnO₂(12TC4)²⁺ are changed to "insertion" structures for AnO₂(15TC5)²⁺ and AnO₂(18TC6)²⁺ due to increased size of the TC ether ligands. The actinyl monocyclic TC ether complexes are found to exhibit conventional conformations, with typical An-O_actinyl and An-Sliganddistances and angles. Chemical bonding analyses by Weinhold's natural population analysis (NPA), natural localized molecular orbital (NLMO), and energy decomposed analysis (EDA), show that a typical ionic An-S_ligand bond with the extent of covalent interaction between the An and S atoms primarily attributable to the degree of radial distribution of the S 3p atomic orbitals. In conclusion, the similarity and difference of the oxo-crown and TC ethers as ligands for actinide coordination chemistry are discussed. As soft S-donor ligands, TC ethers may be candidate ligands for actinide recognition and extraction.

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Center for Actinide Science & Technology (CAST); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Natural Science Foundation of China (NSFC)

Grant/Contract Number:: AC02-05CH11231; SC0016568; 21433005; 91426302; 21590792; 21701006

OSTI ID:: 1461132

Journal Information:: Inorganic Chemistry, Vol. 57, Issue 5; ISSN 0020-1669

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 20 works

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