Mechanistic aspects of acetone addition to metalloaromatic complexes of iridium: a DFT investigationElectronic supplementary information (ESI) available: selected geometric data, calculated structures of all complexes and full computational details. See http://www.rsc.org/suppdata/cc/b2/b210622a/.

Abstract

DFT calculations were used to reveal the unexpected reactivity and mechanism of the addition of acetone to metallabenzene, metallapyrylium and metallathiabenzene complexes of iridium.