Where are the electrons? How DFT can be both a research and teaching tool with metal complexes featuring redox-active ligands
College of Liberal Arts and Sciences
Physical Sciences and Mathematics
Identifying where electrons are localized in complexes featuring redox-active metals and ligands is one of the most important research topics in inorganic and organometallic chemistry today. While numerous techniques must be employed to answer this question definitively, computational chemistry has been shown to be a useful tool for interpreting and predicting oxidation states in these complicated systems. An advantage of computational work is its ability to engage motivated undergraduate students early in their academic career, without safety risks or content knowledge pre-requisites typically associated with wet lab techniques. I will highlight some of my undergraduates' recent work that either involves, or is related to, research taking place in the Caulton group. I will also discuss how I use the modern research question where are the electrons?Not only to reinforce to undergraduates the importance of simple models like oxidation states, but also to differentiate them from quantum mechanical observables like electron spin density.
247th ACS National Meeting
Lord, Richard, "Where are the electrons? How DFT can be both a research and teaching tool with metal complexes featuring redox-active ligands" (2014). Faculty Scholarly Dissemination Grants. 849.