The formation of multicomponent co-crystal in preference over multi-bi-component ones has been reported for several systems recently. The factors that drive crystallization of such a multicomponent aggregate is elucidated based on density functional theory (DFT) and classical molecular dynamics (MD) simulations. Estimating the stabilization energies between the three components of the ternary co-crystal of crown ether, thiourea and perfluoroarenes indicate a hierarchical preference of interactions namely, crown ether…thiourea (H-bonding) > thiourea…perfluoroarenes (halogen bonding). This alongwith an enhanced stabilization of a ternary system vis-a-vis their binary analogues ensures stability of the three component system. Generalizing the model further, it is shown that even a quaternary co-crystal consisting of crown ether, thiourea, perfluoroarene and aromatic moieties can be envisioned by further harnessing the rich variety in non-covalent interactions namely π…π stacking between perfluoroarene (electron deficient) and electro-rich planar aromatic molecules like paradimethyl benzene and hexamethylbenzene. Charge transfer (CT) between the co-facial π-surfaces further stabilizes these four component co-crystals.

Hierarchical Non-covalent Interactions between Molecules Stabilize Multicomponent Co-crystals

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27th CRSI National Symposium in Chemistry

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