Computational insight into the halogen bonded self-assembly of hexa-coordinated metalloporphyrins

We demonstrate herein a computational study probing the influence of metalloporphyrin ring current directionality on intermolecular halogen bonding (XB) during supramolecular self-assembly. The results demonstrate that porphyrin ring current can activate or deactivate halogen bonding interactions, an essential superamolecular driving force.