In this talk, I will discuss our latest results in computational actinide chemistry at the University of Nevada, Reno. We have examined the performance of new accurate and affordable multiconfigurational wavefunction methods for predicting the bond distances, vibrational frequencies, redox potentials, ligand-bond distances and ligand-bond energies of actinide species by comparison with density functional theory, DFT, coupled-cluster, CCSD(T), and complete-active space 2<sup>nd</sup> order perturbation theory, CASPT2. We describe methods that are particularly suited for developing force field parameters for actinide interactions with environmentally relevant ligands. In addition, we will discuss new results from a combined experimental and theoretical study in which we use DFT methods to characterize novel chemistry of uranium (III) and (IV) complexes. We pay particular attention to the mechanistic pathways involved in these chemistries. Lastly, we discuss how similar reactivities can be facilitated in a trans-uranium element by using ligands to widen the redox-active gap.

Quantum-mechanical studies of actinide complexes: Benchmarking of new methods, novel complexes and novel reactivity

255th National Meeting (2018)

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