Stilbene derivatives are organic molecules that play an important role in many photophysical processes. Their optical properties can be tuned via functionalization with electron withdrawing or donating groups, enabling molecular design for specific applications. Here, we present density functional theory (DFT) and many-body perturbation theory (MBPT) studies of the ground, optically excited, and anionic states of a series of stilbene derivatives, as well as the potential energy surface for transition between the trans and cis stilbene conformers as a function of molecular substitutions. We will discuss the accuracy of various TDDFT and the GW/BSE approaches in predicting UVvis and UPS spectra of substituted stilbene molecules.

The optical properties of stilbene from first-principles

254th National Meeting (2017)

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