This is a synopsis of the work I've been doing as a project for Chemistry 518 (computational chemistry) with a particular focus on my research interests.

As you may already know, I am interested in the structure of molecules, i.e. bond lengths, bond angles and related aspects. Microwave spectroscopy allows determination of these parameters by experimental determination of inertial moments. However there is often insufficient data for a complete structure of the molecule because the quality of the data is directly proportional to the amount of isotopic substitution that can be done on the molecule. Usually certain assumptions are made when the data falls short, however these assumptions require justification, and this is where computational chemistry becomes extremely useful.

I was inspired to take this course because we have had two projects that involved collaboration with computational chemists. The first of these is a project with Dr. Barfield in which he determined minimized structural parameters for several conformations of the cyclic thioether S₃C₆H₁₂, you can check out a more detailed representation of this here. The second project was with a computational chemist named Wolfgang Scherer in which he determined structural parameters for the molecule CH₃ReO₃, or MTO. I took a particular interest in studying his work on this compound because accurate computations on transition metal complexes are rare and could prove to be very useful in my research.