Basemann, Kevin (UofL)

Research Activities

My group will be working on computational chemistry and machine learning applications related to chemistry. We will primarily be studying the role of organometallic species as catalysts in various reactions particularly focused on iron catalysts and their role in C-C bond formation and C-H bond activation. This activity will utilize several computational chemistry programs including NWChem, Orca, and GAMESS-US, as well as any additional programs that we determine are necessary, but will likely be limited to open source software packages. This research will involve the finding of transition states as well as ground state species at a variety of spin states and with a variety of different ligation fields to determine lowest energy paths for these reactions. On the machine learning side of things multivariate regression techniques will be the primary use for early research, however, there are plans to venture into techniques for drug design and structure-property relationships which will require more advanced machine learning models though specifics have yet to be determined for that project direction at this time.

List of Projects

The effect of ligands on C-C bond formation - a variety of ligands that are commonly seen in the study of iron catalyzed cross coupling will be explored to determine the effect that each ligand space has on the individual steps of the reaction mechanism as determined experimentally. - Kevin Basemann

Trans-effect and its effect on C-H bond activation - a series of trans effect varying ligands will be looked at on an otherwise identical reaction mechanism to determine the individual effect that this has on the rates and overall thermodynamic favorability of the reaction using an iridium pincer catalyst. - Kevin Basemann

Dissymmetry and its role in reductive elimination - the role of non-symmetric ligands and the effect that they have in increasing the rate of reductive elimination reactions will be explored by looking at electron density maps over minimum energy paths for reductive elimination reactions. - Kevin Basemann

Computational Methods

The primary methods we will be using are the DFT functionals implemented in the software packages NWChem, Orca, and/or GAMESS. These will be used to perform geometry optimizations, minimum energy path searches, Hessian calculations, and individual energy calculations primarily. Calculations will use additional features such as salvation models and dispersion corrections as needed to develop accurate pictures of the chemical environment. Occasionally other methods will be used such as TD-DFT methods will be used for the modeling of UV-Vis spectra for complexes, post HF methods such as MP2 and the implementation of DLPNO-CCSD(T) in Orca may be used for small systems where necessary, additionally multi reference methods may be used such as MCSCF as implemented in NWChem, Orca, or GAMESS may be used for some systems. All of these methodologies I believe are already installed on the Lipscomb compute cluster and should be capable of performing all the relevant calculations that we need, though we may need to install code that is not publicly available from developers for certain tasks related to GAMESS or NWChem in particular.

List of Software

NWChem, Orca, GAMESS-US