Pure and Applied Chemistry

Abstract: With the current advances in our understanding of molecular components in the solid-state world, the relation between energy and geometry remains controversial. In this study, we deliver a concise account for supramolecular chemistry, and in order to illustrate some of its concepts we describe some structural and theoretical analyses for two unique cases of our work. We elaborate on a supramolecular model of controlled “one-pot” host–guest metal-mediated self-assembly reaction inside iron coordination polymer grid architecture, and we review halogen bonding by specifically observing M–Cl···Cl–M intermolecular interactions using Cambridge Structural Database (CSD) hit analyses with theoretical calculations.