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Radiochimica Acta

International Journal for chemical aspects of nuclear science and technology

Editor-in-Chief: Qaim, Syed M.

12 Issues per year


IMPACT FACTOR 2017: 1.202

CiteScore 2017: 1.22

SCImago Journal Rank (SJR) 2017: 0.409
Source Normalized Impact per Paper (SNIP) 2017: 0.869

Online
ISSN
2193-3405
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Volume 93, Issue 7

Issues

Theoretical investigations of the reactivity of MO4 and the electronic structure of Na2[MO4(OH)2], where M=Ru, Os, and Hs (element 108)

V. Pershina
Published Online: 2009-09-25 | DOI: https://doi.org/10.1524/ract.2005.93.7.373

Abstract

Fully relativistic, four-component, density functional theory calculations (4c-DFT) were performed for [MO4(OH)2]2- and Na2[MO4(OH)2], where M=Ru, Os, and Hs. The electronic structure of the Hs complex ion was shown to be similar to that of the Os complex ion, though [HsO4(OH)2]2- should be more covalent than the lighter congeners in group 8, by analogy with MO4. The calculations of the free energy change, Δ Gr, of the [MO4(OH)2]2- and Na2[MO4(OH)2] formation reactions from the volatile tetroxides and NaOH have shown that HsO4 should be slightly less reactive than OsO4, with the difference in ΔGr being less than 52 kJ/mol. In the experimental study of the deposition of OsO4 and HsO4 on the surface of NaOH in the presence of water, such a difference in reactivity has not yet been clearly revealed. The anionic complex of Ru(VIII) was found to be much less stable than those of Os and Hs. Also, Delta;Gr for the formation of [RuO4(OH)2]2- from RuO4 was found to be ∼300 kJ/mol more positive than ΔGr for analogous reactions of Os and Hs, which explains why the Ru(VIII) complex is not known. The ionic radii, IR(Hs8+)=0.454 Å for CN=4, IR(Os8+) = 0.49 Å and IR(Hs8+) = 0.54 Å for CN=6, have been obtained on the basis of the calculations of bond lengths in MO4, as well as via a correlation between Rmax of the outer np obitals and IR of the 5d and 6d elements, respectively.

About the article

Received: 2005-01-15

Accepted: 2005-01-17

Published Online: 2009-09-25

Published in Print: 2005-07-01


Citation Information: Radiochimica Acta, Volume 93, Issue 7, Pages 373–376, ISSN (Online) 2193-3405, ISSN (Print) 0033-8230, DOI: https://doi.org/10.1524/ract.2005.93.7.373.

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[2]
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Radiochimica Acta, 2012, Volume 100, Number 8-9, Page 579
[3]
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