Non-isostructural arrangement in the crystals of 2-bromo- and 2-iodobenzyl alcohols. The influence of Br⋯Br interactions

We have investigated two isosteric crystals - 2-bromobenzenemethanol (BrBM) and 2-iodobenzenemethanol (IBM) which display non-isostructural arrangement in the solid state. A set of experimental (X-ray diffraction, vibrational spectroscopy) as well as calculation methods (DFT and AIM) have revealed that the main interaction is O–H⋯O hydrogen bonding. However, there are Br⋯Br contacts which play a role in crystal packing. We presume that this interaction is responsible for the differences in the crystal arrangement.