Theoretical Investigation on One-Electron ϕ···ϕ Bonding in Diuranium Inverse Sandwich U₂B₆ Complex Enabled by a B₆ Ring.

ABSTRACT: Traditional σ, π, and δ types of covalent chemical bonding have been extensively studied for nearly a century. In contrast, ϕ-type bonding involving nf (n = 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 B₆ group orbitals in the hexa-boron diuranium inverse sandwich structure of U₂B₆. From ab initio quantum chemical calculations, the global minimum structure has a septuplet state with D_6h symmetry. Chemical bonding analyses reveal that the 5f and 6d atomic orbitals of the two uranium atoms interact with the ligand orbitals of the central B₆ rin

SUBMITTER: Burkhardt J 

PROVIDER: S-EPMC11445727 | biostudies-literature | 2024 Sep

REPOSITORIES: biostudies-literature