Structural and computational investigation of an imine‑based propeller‑shaped macrocyclic cage

摘要

In this study, we present the synthesis, spectroscopic and structural characterization of self-assembling gem-dimethylimine based molecular cage (IMC). Self-assembling macrocycles and cages have well-defined cavities and have extensivefunctionalities ranging from energy storage, liquid crystals, and catalysts to water splitting photo absorber. IMC haslarge voids i.e., 25% of the total crystal volume thus could accommodate wide substrates. The synthesized imine-basedmolecular cages are stabilized by coaxial π bonded networks and long-range periodic van der Waal and non-bondedcontacts as observed from the crystal structure. IMC also has typical properties of soft condensed matter materials,hence theoretical prediction of stress and strain tensor along with thermophysical properties were computed on crystalsystem and were found to be stable. Molecular dynamics revealed IMC is stabilized by, strong interactions between theinterstitial phenyl rings. Density functional theory (DFT) based physicochemical properties were evaluated and has bandgap of around 2.38ev (520 nm) similar to various photocatalytic band gap materials.