Screening Trans-Uranium Compounds for Small Molecule Activation Reactions

Abstract

Uranium (III) complexes have been shown to be effective for activating nitrogen1 as well as other small molecules, such as water (H2O), methane (CH4), and hydrogen (H2). Given the chemical similarities between uranium (U) and neptunium (Np) as well as other trans-uranium elements, it would be straightforward to suggest that trans-uranium complexes can also effect small-molecule transformations. Unfortunately, there is little experimental evidence to support this claim. This is particularly complicated by the fact that there are various challenges associated with experimental investigations of the properties of trans-uranium complexes. In this thesis, we explore the possibility of modifying existing Np complexes in order to facilitate small-molecule activations similar to those of analogous U compounds. Furthermore, this thesis explores how implementation of modern machine learning techniques can improve the process by which viable trans-uranium compounds that can facilitate small molecule transformations are discovered.