This experiment involves the preparation of a key starting reactant in high purity and yield for an ongoing research project, specifically for the development of potential photodynamic therapy (PDT) agents. The students synthesize [ReO₂(py)₄]Cl.2H₂O using standard inorganic synthesis techniques. The students visualize the vibrations and electronic properties (e.g. molecular orbitals) of the compound using output files generated from density functional theory (DFT).

Having been inspired by a number of wonderful LOs, I introduced group theory in my 'sophomore' inorganic class this spring. In addition to learning to determine the point group of a molecule, students were taught how to construct a qualitative MO diagram though the use of LGOs. While this course can be taken with or without the laboratory component, it seemed only natural to include a lab on this material. A previous lab had introduced the students to computational methods for geometry optimization.

In this project students are asked to reproduce published calculations of molecular orbital energies of a series of derivatized fullerenes and correlate them with published reduction and oxidation potentials obtained from cyclic voltammetry. The particular subset of the derivatives to be studied are chosen by the student and this choice is part of the learning activity. The students then carry out additional calculations using other theoretical models to see whether they improve the correlation between computed and experimental properties.