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Competition of halogen and pnicogen bonds in cocrystals of 2-nitrobenzaldehyde derived imines

The study of halogen bond in multicomponent systems is one of the most developing areas in crystal engineering and supramolecular chemistry [1]. Alongside the halogen bond, an entire family of related σ-hole interactions, including pnicogen atoms have been described [2]. One of the functional groups that has potential to form both halogen and pnicogen bonds is nitro group [3, 4]. In this research, cocrystals of imines derived from 2- nitrobenzaldehyde (nba) and 4-X-aniline (Xan, X = Cl, Br, I) with 1, 3- diiodotetrafluorobenzene (13tfib) and 1, 3, 5- triiodotrifluorobenzene (135tfib) were synthesized by cocrystallization from solution and mechanochemically. X-ray structural analysis revealed a successful synthesis of six cocrystals exhibiting 1:1 stoichiometry. In all cocrystals, halogen bond donors and imines are connected via Nimine∙∙∙I halogen bonds, while in five cocrystals imines are additionally connected via Nnitro∙∙∙Onitro pnicogen bonds, and nitro group interactions. [1] G. Cavallo, P. Metrangolo, R. Milani, T. Pilati, A. Priimagi, G. Resnati, G. Terraneo, Chem. Rev. 116 (2016) 2478. [2] J. S. Murray, P. La ne, T. Clark, P. Politzer, J. Mol. Model. 13 (2007) 1033. [3] V. Nemec, D.Cinčić, CrystEngComm 18 (2016) 7425. [4] A. Bauza, A. V. Sharko, G. A. Senchyk, E. B. Rusanov, A. Frontera, K. V. Domasevitch, CrystEngComm 19 (2017) 1933.

halogen bond ; pnicogen bond ; cocrystal

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