Molecular Modeling of Catenane for Moletronics Applications

The unique interlocked ring structure of catenane molecules enables them to achieve various stable states through rotation, making them promising candidates for molecular switches in future electronics applications. With catenanes comprising a vast molecular family, a thorough investigation into their molecular properties and switching behavior is necessary to identify potential candidates for moletronics applications. Molecular dynamics simulations, facilitated by tools like NAMD (Nanoscale Molecular Dynamics) and VMD (Visual Molecular Dynamics), play an important role in this effort, allowing for comprehensive exploration and visualization of simulation results. By using ChemDraw for molecule modeling, we conducted simulations on 7LL7 [2]catenane and 5T56 [3]catenane molecules, analyzing their behavior through various plotted parameters such as bond, angle, electronic, kinetic, etc. These investigations contribute to the assessment of their suitability for future moletronics applications, giving hints toward identifying the most promising members of the catenane family.