This group has two areas of focus in computational organometallic chemistry:
- Modeling gas-phase reaction pathways related to small transition metal oxide and hydroxide ions (e.g., CrO+) functionalizing alkanes and alkenes. The products formed are heavily dependent on the transition metal involved and often these reactions require spin transitions in order to occur.
- Predicting geometries, energetics, and spectroscopic properties of ruthenium (II) complexes with hydroxylated bipyridal and terpyridal ligands. This is a collaborative project with inorganic chemists at Villanova University. The group also looks at how pH and metal oxidation affect the structure and spectroscopy of these complexes.
The researchers utilize Spartan, Gaussian, and GAMESS in these projects.