4,4-Dipyridyl DioxideSbF3 Cocrystal: Pnictogen Bond Prevails over Halogen and Hydrogen Bonds in Driving Self-Assembly [component]

The SbF3·4,4′-dipyridyl N,N′-dioxide co-crystal is prepared and characterized via infrared spectroscopy and 121 Sb and 123 Sb nuclear quadrupolar resonance. Single crystal X-ray analyses proves that a major role in co-crystal formation is played by Sb•••O pnictogen bonds, the attractive interactions wherein antimony and oxygen act as the electrophilic and nucleophilic sites, respectively. Molecular Electrostatic Potential and Natural Bond Orbital analyses confirm the relevance of this
more » ... e of this interaction in the self-assembly process. Dipyridyl dioxide forms also hydrogen bonded and halogen bonded cocrystal, e.g., when water and 1,4-diiodo-tetrafluorobenzene function as acceptors of electron density. Experiments of competitive co-crystal formation indicate that under the adopted conditions pnictogen bond prevails over halogen bond and hydrogen bond in identifying the tecton involved in co-crystal formation with dipyridyl dioxide.
doi:10.1021/acs.cgd.9b01306.s001 fatcat:rociejcwyvcn7lmh5najjhyosy