ABSTRACT
The role of the 5f orbitals in bonding and reactivity is still one of the most intriguing questions in actinide chemistry and continues to be a topic of considerable debate among theoretical and experimental chemists. The high nodality of the 5f orbitals and the expanded electron count of binary organoactinide clusters provide the opportunity for the actinide metals to engage in peculiar bonding schemes that are not available to the d-block elements, leading to new patterns of reactivity. Accurate theoretical description of the actinide elements and their compounds is one of the
18.1 Introduction .................................................................................................. 349 18.2 Computational Details .................................................................................. 351 18.3 Results and Discussion ................................................................................. 352
18.3.1 Preliminary Calculations: Performance of DFT Approaches in Uranium Clusters .......................................................................... 352
18.3.2 Structural, Electronic, and Bonding Properties of Triangular “Bare” c-U3, [c-U3]+, and [c-U3]− Clusters and the U2(Septet) Diatom in Vacuum ............................................................................ 354
18.3.3 Magnetotropicity of the Triangular “Bare” c-U3, [c-U3]+, and [c-U3]− Clusters. Aromatic and Antiaromatic Zones ................. 356
18.3.4 Structural, Electronic, and Bonding Properties of [c-U3( μ3-X)] (X = H+, Be2+, C, Sc+, Ti2+, Cu+) Clusters in Vacuum ......................360
