6533b7dcfe1ef96bd1273453
RESEARCH PRODUCT
Persistence of oxidation state III of gold in thione coordination
Laura KoskinenSirpa JääskeläinenMatti KultamaaPipsa HirvaMatti Haukkasubject
gold(III)Crystalline materialsSolid-statechemistry.chemical_element010402 general chemistry01 natural sciencesDFTSpectral lineMetalOxidation stateComputational chemistryGeneral Materials Scienceta116Topological quantum number010405 organic chemistryChemistryIntermolecular forceGeneral ChemistryCondensed Matter PhysicsSulfurthione0104 chemical sciencesCrystallographyQTAIMvisual_artvisual_art.visual_art_mediumtetramethylthioureadescription
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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2017-05-01 |