Chemists have been fascinated by interlocking molecules for decades and have used them to create so-called molecular machines, which promise monumental advances in catalysis, computation, sensing, and more. With the recent synthesis of long, linear chains of interlocking rings, termed “poly[n]catenanes,” researchers are now poised to combine the unique characteristics of interlocking molecules with the robust material properties of polymeric systems. Here we present computational studies on the first generation of poly[n]catenanes at the atomistic level of detail. We examine the static structural properties and force-extension behavior, and demonstrate the metallo-responsive character of the systems. We also investigate the dynamic properties and outline guiding principles for the design of new poly[n]catenane systems.

Computational studies of poly[n]catenanes

255th National Meeting (2018)

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