Diversity of Chemical Bonding and Oxidation States in MS4 Molecules of Group 8 Elements

Huang, Wei; Jiang, Ning; Schwarz, W. H.  Eugen; Yang, Ping; Li, Jun

doi:10.1002/chem.201701117

Title: Diversity of Chemical Bonding and Oxidation States in MS₄ Molecules of Group 8 Elements

Journal Article · Wed May 17 00:00:00 EDT 2017 · Chemistry - A European Journal

DOI:https://doi.org/10.1002/chem.201701117· OSTI ID:1512731

Huang, Wei ^[1];

^[1]; Schwarz, W. H. Eugen ^[2];

^[3];

^[4]

Tsinghua Univ., Beijing (China)
Tsinghua Univ., Beijing (China); Univ. of Siegen, Siegen (Germany)
Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Tsinghua Univ., Beijing (China); Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

The geometric and electronic ground-state structures of 30 isomers of six MS₄ molecules (M=Group 8 metals Fe, Ru, Os, Hs, Sm, and Pu) have been examined by using quantum-chemical density functional theory and correlated wavefunction approaches. The MS₄ species were compared to analogous MO₄ species recently investigated (W. Huang, W.-H. Xu, W. H. E. Schwarz, J. Li, Inorg. Chem. 2016, 55, 4616). A metal oxidation state (MOS) with a high value of eight appeared in the low-spin singlet T_d geometric species (Os,Hs)S₄ and (Ru,Os,Hs)O₄, whereas a low MOS of two appeared in the high-spin septet D_2d species Fe(S₂)₂ and (slightly excited) metastable Fe(O₂)₂. The ground states of all other molecules had intermediate MOS values, with S^2₋, S₂^2₋, S₂^1₋ (and O^2₋, O^1₋, O₂^2₋, O₂^1₋) ligands bonded by ionic, covalent, and correlative contributions. The known tendencies toward lower MOS on going from oxides to sulfides, from Hs to Os to Ru, and from Pu to Sm, and the specific behavior of Fe, were found to arise from the different atomic orbital energies and radii of the (n₋1)p core and (n₋1)d and (n₋2)f valence shells of the metal atoms in row n of the periodic table. The comparative results of the electronic and geometric structures of the MO₄ and MS₄ species displays insight into the periodicity of oxidation states and bonding.

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Research Organization:: Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: USDOE Office of Science (SC). Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: 89233218CNA000001

OSTI ID:: 1512731

Report Number(s):: LA-UR-17-22055

Journal Information:: Chemistry - A European Journal, Vol. 23, Issue 44; ISSN 0947-6539

Publisher:: ChemPubSoc EuropeCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 6 works

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
chalcogenides
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Title: Diversity of Chemical Bonding and Oxidation States in MS4 Molecules of Group 8 Elements

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Title: Diversity of Chemical Bonding and Oxidation States in MS₄ Molecules of Group 8 Elements