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Full-Text Articles in Chemistry
The Golden Pathway To Thiolate-Stabilized Nanoparticles: Following The Formation Of Gold (I) Thiolate From Gold (Iii) Chloride, Brian M. Barngrover, Christine M. Aikens
The Golden Pathway To Thiolate-Stabilized Nanoparticles: Following The Formation Of Gold (I) Thiolate From Gold (Iii) Chloride, Brian M. Barngrover, Christine M. Aikens
Faculty Publications
Pathways for the formation of gold thiolate complexes from gold(III) chloride precursors AuCl4– and AuCl3 are examined. This work demonstrates that two distinct reaction pathways are possible; which pathway is accessible in a given reaction may depend on factors such as the residue group R on the incoming thiol. Density functional theory calculations using the BP86 functional and a polarized triple-ζ basis set show that the pathway resulting in gold(III) reduction is favored for R = methyl. A two-to-one ratio of thiol or thiolate to gold can reduce Au(III) to Au(I), and a three-to-one ratio can lead …
A Dft Study On The Structural And Optical Properties And Cation Selectivities Of Some Metal-Coumarin-Crown Ether Complexes, Emi̇ne Esra Kasapbaşi, Mi̇ne Yurtsever
A Dft Study On The Structural And Optical Properties And Cation Selectivities Of Some Metal-Coumarin-Crown Ether Complexes, Emi̇ne Esra Kasapbaşi, Mi̇ne Yurtsever
Turkish Journal of Chemistry
Macrocyclic ethers are well-known molecules because of their high cation-binding capacities. They form stable complexes with alkaline and soil alkaline metals through strong oxygen bridges in solution. For enhanced optical properties, a new series of crown ethers was synthesized with a coumarin ring fused to it. The effects of the position of the coumarin ring, the type of the substituent on the coumarin ring, and the size of the crown on the optical properties of the material were studied according to the density functional theory (DFT) method at the B3LYP/6-31g(d) level of theory in the gas phase as well as …