Theoretical study reveals interaction details in acene dimers, highlighting implications for molecular assembly.
Key Points
The study aims to explore the conformational structures of acene dimers and their interactions through theoretical methods and experimental validation.
Theoretical calculations at the B3LYP-D3(BJ)/def2-TZVP level of theory
Validation using PNO-LCCSD(T)-F12 method
SAPT analysis for interaction insights
Experimental UV-Vis spectroscopy and fluorescence studies
Identified C2 symmetric X-shaped structure as the lowest energy conformation of dimers
Confirmed higher energy states for slipped-stacked and cross-shaped structures