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2.B.62.  The Halogen Bond-mediated Chloride Ion Synthetic Carrier (HBCIC) Family 

Besides hydrogen bonds and ion pairs, halogen bonds have been explored to promote an association between a synthetic molecule and an anion and its subsequent transport. This interaction is due to an anisotropic charge distribution on the halogen, and therefore, modeling halogen bonds can be achieved using classical force field methods that typically rely on point-charge models.  A computational protocol capable of dealing with halogen bonds involving chloride anion transporters has been presented (Costa 2021). Indeed, halogen-bond mediated transport can be achieved with small perfluoroiodoalkanes and iodobenzene derivatives as well as 1,2,3-triazole derivatives Costa 2021. In fact, halogen-bond-mediated transport occurs with derivatives of these compounds.

References associated with 2.B.62 family:

Costa, P.J. (2021). Transmembrane Anion Transport Mediated by Halogen Bonds: Using Off-Center Charges. Methods Mol Biol 2315: 273-284. 34302682