Chemoselectivity on the synthesis of iridacycles: A theoretical and experimental study

Abstract

The selective synthesis of a spirobifluorene-iridacyclopentadiene complex has been achieved through the corresponding methoxyalkenylcarbeneiridium complex. The chemoselectivity of the Csingle bondH bond activation over the precursor has been studied via DFT calculations on the relative energies of the E and Z isomers of several examples and compared with experimental results. The data suggest that the steric effect of the substituents has more influence than their electronic character on the structure of the resulting iridacycle compounds.