Electronic structure and chemistry of some iodine compounds

Abstract

By means of ab initio LCGO-MO-SCF calculations on a series of iodine fluorides and oxyfluorides. an attempt is made to obtain some quantum chemical background for the chemistry of these molecules, The agreement of the calculated data with various experimental results is quite good, despite the small basis set and neglect of relativistic and correlation effects. Electronic structure and bonding of the compounds are discussed, leading to the conclusion, that the chemistry of iodine is determined almost exclusively by p-electrons. Some physical quantities and reaction energies are discussed in relation to the experimentally observed chemical behaviour of the molecules investigated, such as dissociation, disproportionation, association tendency and ¹⁹F chemical shifts.