OPA, TPA and ECD spectra of π-conjugated interlocked chiral nanocarbons

This paper presents a theoretical investigation of the optical absorption and molecular chirality of π-conjugated mechanically interlocked nanocarbons, using one photon absorption (OPA) and two photon absorption (TPA) as well as electronic circular dichroism (ECD) spectra. Our findings reveal the optical excitation properties of mechanically interlocked molecules (MIMs) and chirality resulting from interlocked mechanical bonds. While OPA spectra are unable to distinguish interlocked molecules from non-interlocked molecules, we demonstrate that TPA and ECD can effectively discriminate between them, and can also differentiate [2]catenanes from [3]catenanes. Thus, we propose new methods to identify interlocked mechanical bonds. Our results provide physical insight into the optical properties and absolute configuration of π-conjugated interlocked chiral nanocarbons.