Persistence of oxidation state III of gold in thione coordination |
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| Institution: | 1. Department of Chemistry, University of Eastern Finland, Joensuu Campus, PO Box 111, FI-80101 Joensuu, Finland;2. Department of Chemistry, University of Jyväskylä, PO Box 35, FI-40014 Jyväskylä, Finland;1. Department of Mining, Tarbiat Modares University, P.O. Box 14115-143, Tehran, Iran;2. Department of Chemical and Biomolecular Engineering, The University of Melbourne, Victoria 3010, Australia;3. Department of Materials Science and Engineering, University of Sheffield, Sheffield S1 3JD, UK;1. School of Artificial Intelligence, Beijing Technology and Business University, Beijing 100048, China;2. College of New Energy and Materials, China University of Petroleum (Beijing), Beijing 102249, China;3. Beijing Key Laboratory of Failure, Corrosion and Protection of Oil/gas Facilities, China University of Petroleum (Beijing), Beijing 102249, China;4. Institute of Science and Technology, China Three Gorges Corporation, Beijing 100038, China;1. Department of Chemistry, King Fahd University of Petroleum and Minerals, Dhahran 31261, Saudi Arabia;2. Department of Chemistry, Al-Neelain University, Khartoum 11121, Sudan;3. Center of Research Excellence in Nanotechnology, King Fahd University of Petroleum & Minerals, Dhahran 31261, Saudi Arabia;4. Department of Chemistry, College of Sciences and Humanities, Prince Sattam Bin Abdulaziz University, Al-Kharj 11942, Saudi Arabia;5. Clinical Research Laboratory, SAAD Research and Development Center, SAAD Specialist Hospital, Al-Khobar 31952, Saudi Arabia;6. Department of Molecular, Biology & Biochemistry, Guru Nanak Dev University, Amritsar 143005, India |
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| Abstract: | 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. |
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| Keywords: | Gold(III) Tetramethylthiourea Thione DFT QTAIM |
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