Theoretical Investigation on One-Electron ϕ···ϕ Bonding in Diuranium Inverse Sandwich UB Complex Enabled by a B Ring.

Traditional σ, π, and δ types of covalent chemical bonding have been extensively studied for nearly a century. In contrast, ϕ-type bonding involving f ( = 4, 5) orbitals has received less attention due to their high contraction and minimal orbital overlap. Herein, we theoretically predict a singly occupied ϕ···ϕ bonding between two 5f orbitals, facilitated by B group orbitals in the hexa-boron diuranium inverse sandwich structure of UB.

Probing the Structures and Lanthanum-Lanthanum Bonding in LaB ( = 4-6) Clusters.

We report an investigation on the structures and chemical bonding in a series of di-lanthanum boron clusters, LaB ( = 4-6), using photoelectron spectroscopy and theoretical calculations. Well-resolved photoelectron spectra are obtained and used to verify the global minima of the lanthanide boron clusters. The structures of LaB and LaB are found to consist of open B and B rings, respectively, around the La dimer equatorially.

AnB: borozene complexes with monovalent actinide.

In light of recently reported monovalent lanthanide in borozene complexes LnB (Ln = La, Pr, Tb, Tm, Yb), the corresponding AnB (An = Ac, Pa, Bk, Md, No) actinide species within the same group were theoretically investigated in respect of oxidation state, stability, electronic structure and chemical bonding pattern. Our investigations reveal the feasibility of actinides, especially for the late actinide borozene compounds (BkB, MdB, NoB) adopting a monovalent oxidation state of +I, a phenomenon fine-tuned by the doubly aromatic borozene B. Early actinides (AcB, PaB) however exhibit a tendency towards higher trivalent oxidation states.