Energetic analysis of the molecular packing of 5,5-dibromo-2,2-bis[4-(methylsulfanyl)phenyl]-4,4-bipyridine: the role of and halogen interactions
Abstract
The crystal packing of the title compound, C24H18Br2N2S2, is rationalized using the PIXEL method, which allows a separation of the intermolecular interaction energy into Coulombic, polarization, dispersion and repulsion contributions. Infinite (01) molecular planes are formed through stacking and other minor interactions, including a Br...S contact, with the sigma hole of the Br atom pointing towards the S-atom lone pair. The title compound has crystallographically imposed twofold symmetry, with the twofold axis at the mid-point of the central CC bond.