Persistence of oxidation state III of gold in thione coordination
Jääskeläinen, S., Koskinen, L., Kultamaa, M., Haukka, M., & Hirva, P. (2017). Persistence of oxidation state III of gold in thione coordination. Solid State Sciences, 67, 37-45. doi:10.1016/j.solidstatesciences.2017.03.008
Julkaistu sarjassaSolid State Sciences
OppiaineEpäorgaaninen ja analyyttinen kemia
© 2017 Elsevier Masson SAS. This is a final draft version of an article whose final and definitive form has been published by Elsevier. Published in this repository with the kind permission of the publisher.
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.