In undergraduate chemistry curricula
that include computational
modeling, students may gain first-hand experience in both introductory
and advanced applications of this technique. However, although students
can be exposed to the predictive power of computational work, its
capabilities are often limited to determining the intrinsic properties
of the molecules being modeled, rather than potential applications
of functional materials intended for devices. To address this disconnect,
we have designed and implemented a computational module for upper-year
undergraduate and graduate students within an organic materials chemistry
course. The module is conducted over 7 weeks and is based on an increasingly
important phenomenon in organic photochemistry known as thermally
activated delayed fluorescence (TADF). TADF emitters are ideal for
display technologies (organic light emitting diodes). Students connect
molecular structure with predicted properties and function by performing
computational modeling on known TADF emitters, before correlating
their results with the experimental performance of the emitters. They
also address potential limitations of density functional theory (DFT)
that they have not encountered previously, attempt to rationalize
outlying data points based on content presented in class, and summarize
their calculations and conclusions in a communications-style manuscript.
Overall, students learn how DFT can be used to inform molecular materials
chemistry and engineering as well as identify some limitations of in silico design.