Planar Four-Membered Diboron Actinide Compound with Double Mobius Aromaticity.

ABSTRACT: The Möbius rule predicts that a planar four-membered metallacycle can be aromatic with four mobile electrons, but such a simple ring has escaped recognition because it usually favors Hückel anti-aromaticity. Here, we report that a quasi-square four-membered actinide compound (Pa₂B₂) is doubly Möbius aromatic. Chemical bonding analyses reveal that this diboron protactinium molecule has four delocalized π electrons in addition to four delocalized σ electrons, satisfying the 4n Möbius rule for both σ and π components. Energetically, the block-localized wavefunction method, which is the simplest variant of ab initio valence bond theory, shows that the delocalization energy for the π and σ electrons reaches up to 65.0 and 72.3 kcal/mol, respectively, while the extra cyclic resonance energy (ECRE) amounts to 45 kcal/mol. The large positive ECRE values strongly confirm the unprecedented double Möbius aromaticity in Pa₂B₂. We anticipate that this new type of aromatic molecule can enrich the concept of Möbius aromaticity and open a new avenue for actinide compounds.

SUBMITTER: Lin X 

PROVIDER: S-EPMC10103132 | biostudies-literature | 2023 Apr

REPOSITORIES: biostudies-literature