Synthesis and characterization of two new halo complexes of iodine: (C4H9)4N[I2Br]− and (C4H9)4N[I2Cl]− and theoretical calculations of their structures

Two new compounds of iodine: (C4H9)4N[I2Br], (C4H9)4N[I2Cl], were easily synthesized in a nearly quantitative yield using a direct reaction of I2 with tetrabutylammonium halide salts (chloride and bromide). The products were separated and characterized by elemental analysis and spectroscopic methods such as: IR, UV/Visible, 1H-NMR, 13C-NMR and 81Br-NMR techniques. They were studied computationally at B3LYP/LANL2DZ level of theory. The optimized structures are in good agreement with the available experimental results. Production of these compounds shows the ability of tetrabutylammonium salts in halide addition to main group elements.