The geometry optimization of compound 1o was performed using the B3LYP hybrid functional with the D3BJ model to describe weak interactions, and the 6-31G(d,p) basis set, using the Gaussian 16 software (Figure ). The anti-parallel conformation of 1o was found to be the most stable, confirming a majority of anti-parallel conformations in solution. In this conformation, the two pyrenes are facing each-other, at a distance of 3.5 Å, evidencing their possible interaction in the ground state and their capacity to form an excimer in the excited state.