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- W2949987513 abstract "Abstract About 60 molecular species composed of up to 10 mercury atoms and of oxygen atoms and/or of some other elements or groups (such as halogen, OH 2 , OH, H, alkali, NO 3 ) have been investigated quantum chemically. Different density functional approaches and the ab initio SCF‐MP2 method were applied, comparing different basis sets and different atomic core sizes. It is important not to treat the Hg 5s, p, d as inactive core shells, and to use sufficiently many polarization functions. The shape of the 〉O‐Hg‐Hg‐O〈 units is not favorable concerning the formation of lattices composed of Hg I , O and OH only. Despite its bulkiness, the OHgHgO units can easily come into contact with each other and then disproportionate. This is prevented in the so‐called ternary M‐Hg I oxides by the embedded oxometallate (oxoacidic) anions. Furthermore, the Hg I and Hg II oxide bond energies are less favorable towards the stability of Hg I oxo compounds, as compared to Hg halidic or oxoacidic compounds. Both points are not promising concerning the search for Hg I oxides/hydroxides, although the preparation of such compounds, including spacer groups, by topochemical reactions can still not be excluded. So far, experimental efforts towards the synthesis of such a new class of compounds have only demonstrated that Hg II is strictly preferred over Hg I in the formation of solids of binary Hg‐O or ternary A‐Hg‐O composition (A = electropositive metal such as alkali, in contrast to M = transition or semi‐metal). This is so even if compounds containing ‘electron rich Hg δ— atoms’ (i.e. A‐Hg amalgams) are oxidized under mild conditions." @default.
- W2949987513 created "2019-06-27" @default.
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- W2949987513 date "2003-09-01" @default.
- W2949987513 modified "2023-10-15" @default.
- W2949987513 title "On Mercury(I) Oxo Compounds— Quasi-Relativistic Computational and Experimental Studies" @default.
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- W2949987513 doi "https://doi.org/10.1002/zaac.200300139" @default.
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