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• W2334697071 startingPage "3791" @default.
• W2334697071 abstract "Density-functional theory (DFT) calculations have been carried out to investigate the chalcogenophilicity of mercury (Hg) reported recently [J. Am. Chem. Soc. 2010, 132, 647-655]. Molecules of different sizes have been studied including ME, [M(EH)(4)](n), M(SH)(3)EH (M = Cd, Hg; E = S, Se, Te; n = 0, 2+) and [Tm(Y)]MEZ complexes (Tm = tris(2-mercapto-1-R-imidzolyl)hydroborato; Y = H, Me, Bu(t); M = Zn, Cd, Hg; E = S, Se, Te; Z = H, Ph). The bonding of Cd and Hg in their complexes depends on the oxidation state of the metal and nature of the ligands. More electronegative ligands form bonds of ionic type with Cd and Hg while less electronegative ligands form bonds that are more covalent. The Cd-ligand bond distances are shorter for the ionic type of bonding and longer for the covalent type of bonding than those of the corresponding Hg-ligand bonds. The variation of this Cd/Hg bonding is in accordance with the ionic and covalent radii of Cd and Hg. The experimentally observed (shorter) Hg-Se and Hg-Te bond distances in [Tm(Bu(t))]HgEPh (E = S, Se, Te) are due to the lower electronegativity of Se and Te, crystal packing, and the presence of a very bulky group. The bond dissociation energy (BDE) for Hg is the highest for Hg-S followed by Hg-Se and Hg-Te regardless of complex type." @default.
• W2334697071 created "2016-06-24" @default.
• W2334697071 creator A5058094220 @default.
• W2334697071 creator A5076218164 @default.
• W2334697071 date "2011-03-15" @default.
• W2334697071 modified "2023-10-16" @default.
• W2334697071 title "Chalcogenophilicity of Mercury" @default.
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• W2334697071 doi "https://doi.org/10.1021/ic200199b" @default.
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