Persistence of oxidation state III of gold in thione coordination
| Autor: | Laura Koskinen, Sirpa Jääskeläinen, Matti Kultamaa, Pipsa Hirva, Matti Haukka |
|---|---|
| Přispěvatelé: | Department of Chemistry, activities |
| Jazyk: | angličtina |
| Rok vydání: | 2017 |
| Předmět: |
gold(III)
Crystalline materials Solid-state chemistry.chemical_element 010402 general chemistry 01 natural sciences DFT Spectral line Metal Oxidation state Computational chemistry General Materials Science ta116 Topological quantum number 010405 organic chemistry Chemistry Intermolecular force General Chemistry Condensed Matter Physics Sulfur thione 0104 chemical sciences Crystallography QTAIM visual_art visual_art.visual_art_medium tetramethylthiourea |
| Popis: | Ligands N,N'-tetramethylthiourea and 2-mercapto-1-methyl-imidazole form stable Au(III) complexes [AuCl3(N,N'-tetramethylthiourea)] (1) and [AuCl3(2-mercapto-1-methyl-imidazole)] (2) instead of reducing the Au(III) metal center into Au(I), which would be typical for the attachment of sulfur donors. Compounds 1 and 2 were characterized by spectroscopic methods and by X-ray crystallography. The spectroscopic details were explained by simulation of the UV-Vis spectra via the TD-DFT method. Additionally, computational DFT studies were performed in order to find the reason for the unusual oxidation state in the crystalline materials. The preference for Au(III) can be explained via various weak intra- and intermolecular interactions present in the solid state structures. The nature of the interactions was further investigated by topological charge density analysis via the QTAIM method. final draft peerReviewed |
| Databáze: | OpenAIRE |
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