The application of TD-DFT to excited states of a family of TPD molecules interesting for optoelectronic use

Recent interest in the absorption and photo-luminescence properties of a molecule with an envisioned optoelectronic use, such as TPD (N,N′-diphenyl-N,N′-bis(3-methylphenyl)-(1,1′-biphenyl)-4,4′-diamine), prompted us to apply Density Functional Theory (DFT) and Time-Dependent DFT methods to obtain theoretical results in agreement with experimental findings. Based on these benchmark results, we tackled in a further step the study of a set of molecules derived from the triphenylamine moiety, trying thus to relate their structures with their expected behavior in optical devices. Therefore, we analyzed several key properties for it, like the Stokes shift (important for laser applications), or their absorption and emission spectra which, together with the energies of frontier molecular orbitals, help to determine their optical behavior.