Abstract:Several gold + I and + III complexes are investigated computationally and spectroscopically, focusing on the d-configuration and physical oxidation state of the metal center. Density functional theory calculations reveal the non-negligible electron-sharing covalent character of the metal-to-ligand σ-bonding framework. The bonding of gold(III) is shown to be isoelectronic to the formal Cu III complex [Cu(CF 3 ) 4 ] 1À , in which the metal center tries to populate its formally unoccupied 3d x2-y2 orbital via σ-b… Show more
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