10.1021/om801110x.s002 Hui Huang Hui Huang Arnold L. Rheingold Arnold L. Rheingold Russell P. Hughes Russell P. Hughes Serendipitous Discovery of a Simple Compound with an Unsupported Ir−Ir Bond American Chemical Society 2009 oxidation reaction CF 3SO DFT Serendipitous Discovery NBO calculations Ir 2009-03-09 00:00:00 Journal contribution https://acs.figshare.com/articles/journal_contribution/Serendipitous_Discovery_of_a_Simple_Compound_with_an_Unsupported_Ir_Ir_Bond/2872894 The long-known compound Ir(acac)(CO)<sub>2</sub> (acac = 2,4-pentanedionato) undergoes a formal oxidation reaction when treated with AgOTf (Tf = CF<sub>3</sub>SO<sub>2</sub>) to give the dinuclear complex [Ir(acac)(OTf)(CO)<sub>2</sub>]<sub>2</sub>, containing an unsupported Ir−Ir bond. The compound has been characterized by a single-crystal X-ray diffraction study, and DFT and NBO calculations have been employed to probe the nature of the Ir−Ir bond. Reduction of the complex regenerates Ir(acac)(CO)<sub>2</sub>.