Recent developments in computational actinide chemistry

Abstract

This review describes recent computational investigations into the electronic and geometric structures of molecular actinide compounds. Following brief introductions to (i) the effects of relativity in chemistry and (ii) ab initio and density functional quantum chemical methods, four areas of contemporary research are discussed. These are π backbonding in uranium complexes, the geometric structures of bis benzene actinide compounds, the valence electronic structure of the uranyl ion, and the inverse trans influence in pseudo-octahedral [AnOX₅]ⁿ⁻. Comparisons are made with experimental studies, and similarities and differences between d- and f-block chemistry are highlighted.