Exciton-vibrational dynamics induces efficient self-trapping in a substituted nanoring

Abstract

Cycloparaphenylenes, being the smallest segments of carbon nanotubes, have emerged as prototypes of the simplest carbon nanohoops. Their unique structure-dynamics-optical properties relationships have motivated a wide variety of synthesis of...

Twisting Aromaticity and Photoinduced Dynamics in Hexapole Helicenes

“…The size of these systems and the complexity of their photophysics involving multiple coupled excited states necessitate the utilization of hybrid quantum-classical methodologies, , enabling on-the-fly atomistic nonadiabatic molecular dynamics simulations. − Herein, we use the NEXMD software package ,, specifically developed to perform such simulations in large conjugated molecules with a manifold of coupled electronic excited states. NEXMD has been previously used to model nanorings, nanobelts, and related contorted polycyclic aromatics with different symmetries, − suggesting that it is suitable for the analysis of the energy relaxation and redistribution in these molecular families.…”