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Phosphorus, arsenic and antimony acceptors in halogen-bonded cocrystals

Herein we report the first experimental observation and theoretical study of halogen bonds to phosphorus, arsenic and antimony in the solid state [1]. Combining 1, 3, 5- triiodotrifluorobenzene (tftib) with triphenylphosphine (PPh3), -arsine (AsPh3), and - stibine (SbPh3) provided the first examples of cocrystals based on I···P, I···As and I···Sb halogen bonds. Products were prepared by mechanochemical and solution-based synthesis. Mechanochemical experiments for all cocrystals were followed in situ by Raman spectroscopy. Obtained cocrystal structures, combined with gas- phase and solid-state theoretical calculations, show that P, As and Sb can act as respectable XB acceptors in the solid state, forming contacts that are 11-12% shorter than the sums of van der Waals radii, with calculated dissociation energies between 12-17 kJ mol−1. [1] K. Lisac, F. Topić, M. Arhangelskis, S. Cepić, P. A. Julien, C. W. Nickels, A. J. Morris, T. Friščić i D. Cinčić, Nat. Commun. 10 (2019) article number:61.

halogen-bonded cocrystals, phosphorus, arsenic and antimony acceptors, experimental and theoretical study

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