Poppy was a PhD student based at UCL. Her research focussed on investigating expanded porphyrin complexes of the actinyls (AnO22+/+) using Density Functional Theory (DFT), the Quantum Theory of Atoms in Molecules (QTAIM), and recently the CASSCF/RASSCF methodologies.
Highly sensitive selective ligands which can discriminate between actinides and the chemically similar lanthanides are of great use to the nuclear power industry. Currently however, the source of this selectivity is not fully understood and small modifications to these ligands can cause selectivity to be destroyed. It is though that due to the extension of the 5f electron orbitals beyond their 6d counterparts that actinides will bond more covalently than lanthanides, so assessment of the covalent character of An-L bonds is of interest.
Poppy was researching complexes of the early actinides with hexaphyrins (expanded porphyrins comprising six pyrrolic rings with varying numbers of bridging carbons) as potential model systems to develop a deeper understanding of the actinide-nitrogen interaction. There are many different ways an expanded porphyrin ligand can be modified and so it should be possible to assess to what degree a ligand can be ‘tuned’ to fit a specific cation. QTAIM is useful here as it allows quantitative analysis of the covalent character of bonds and discrimination between chemically similar systems.