Theoretical study of the absorption and emission spectra of 1,2-Bis(9-anthryl)acetylene in cyclohexane and acetonitrile

In this work we use TD-DFT combined with Polarizable Continuum Method and QM/MM approach to analyze the absorption and emission spectra of 1,2-bis(9-anthryl)acetylene in cyclohexane and acetonitrile. The absorption band located at 250 nm is found to be composed by several absorption transitions contributing to its high intensity. Solvent effects are found to be mild in the positions of the absorption and emission bands but influence the relaxation of the excited state. We thus corroborate the experimental contention of a charge transfer excited state with symmetry-break after the absorption in polar acetonitrile and leading to an emission transition at 510 nm.