Non-Isostructural Arrangement In The Crystals Of 2-Bromo- And 2-Iodobenzyl Alcohols. The Influence Of Br Center Dot Center Dot Center Dot 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 center dot center dot center dot O hydrogen bonding. However, there are Br center dot center dot center dot Br contacts which play a role in crystal packing. We presume that this interaction is responsible for the differences in the crystal arrangement. (C) 2013 Elsevier B.V. All rights reserved.