An ab initio and MNDO-d SCF–MO computational study of the extrusion reactions of R2I–F iodine(III) via dimeric, trimeric and tetrameric transition states †

Abstract

MNDO-d and ab initio RHF and B3LYP energies and geometries are reported for the reactant and transition states for F–R extrusion reactions of RR′I–F iodine(III) involving dimeric, and novel trimeric and tetrameric structures. The trimer is found to have unique properties deriving from novel transition state coordination between the reacting fluorine and the three iodines, which includes a significant decrease in the barrier to reaction compared to the monomer, dimer and tetramer.