Multiconfigurational actinide nitrides assisted by double Mobius aromaticity.

ABSTRACT: Understanding the bonding nature between actinides and main-group elements remains a key challenge in actinide chemistry due to the involvement of f orbitals. Herein, we propose a unique "aromaticity-assisted multiconfiguration" (AAM) model to elucidate the bonding nature in actinide nitrides (An₂N₂, An = Ac, Th, Pa, U). Each planar four-membered An₂N₂ with equivalent An-N bonds possesses four delocalized π electrons and four delocalized σ electrons, forming a new family of double Möbius aromaticity that contributes to the molecular stability. The unprecedented aromaticity further supports actinide nitrides to exhibit multiconfigurational characters, where the unpaired electrons (2, 4 or 6 in naked Th₂N₂, Pa₂N

SUBMITTER: Lin X 

PROVIDER: S-EPMC11134321 | biostudies-literature | 2024 May

REPOSITORIES: biostudies-literature