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).
A student will use spectroscopy (UV-vis, IR and 1H NMR) to show they have prepared the target compound.
A student will gain experience visualizing the molecular vibrations using output files generated from DFT.
A student will evaluate and analyze the experimental UV-vis spectra by comparing to the calculated DFT spectra.
A student will write a laboratory report in the format of the ACS journal, Inorganic Chemistry.
CCD Array UV-vis Spectrophotometer, Thermo Scientific Nicolet 6700 FT-IR equipped with an ATR Sampler, Bruker 400 MHz NMR; GaussView software
The PDT agents I am developing that contain the [ReO2]+ core are based on the prototype, [ReO2(py)4]+(py = pyridine). This is a key reactant for my research efforts. The students enrolled in my inorganic chemistry laboratory synthesize this compound, as part of their curriculum. Thus, I am using classroom teaching as a means to enhance my research efforts. The students work in teams of 2-3 students to synthesize and characterize the compound. The students are provided with the output of the DFT results to visual MOs and vibrations of the target molecule. I have included the calculated IR and UV-vis spectra in the powerpoint slide (CollinsSynthesis2014.pptx) for the instructors. The idea is for the students to compare their experimental data an compare it to the calculated data and discuss this in their report. I have also included a word document (Collins2014SupportingInformation.docx) that provides the coordinates (xyz) for the optimized geometry.