Year: 2023
Type: article
Abstract: High Resolution Image Download MS PowerPoint Slide 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 (Pa 2 B 2 ) 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 Pa 2 B 2 . We anticipate that this new type of aromatic molecule can enrich the concept of Möbius aromaticity and open a new avenue for actinide compounds.
DOI: 10.1021/jacs.3c00907
Authors: Xuhui Lin, Wei Wu, Yirong Mo
Language: English
Subfield: Organic Chemistry
Field: Chemistry
Domain: Physical Sciences
Open Access status: hybrid
Estimated APC paid: $5,000
Funders: National Science Foundation, National Natural Science Foundation of China, Southwest Jiaotong University, Xiamen University, Collaborative Innovation Center of Chemistry for Energy Materials, State Key Laboratory of Physical Chemistry of Solid Surfaces, Xiamen University, University of North Carolina at Greensboro, Division of Electrical, Communications and Cyber Systems
OpenAlex ID: W4361224472