Revisiting aromaticity and stability in the diboron actinide compound Pa₂B₂.

ABSTRACT: Clusters composed of heavy elements, particularly actinides, provide a compelling platform for exploring unconventional bonding and the role of relativistic effects in electronic structure and stability. In this study, we critically reassess the D _2h-symmetric Pa₂B₂ cluster, previously claimed to exhibit double Möbius-Craig aromaticity through delocalization of 4σ and 4π electrons. Our potential energy surface (PES) analysis disproves this assignment by showing that the D _2h structure is a higher-energy isomer; the most stable form adopts a distorted tetrahedral structure. Magnetically induced current density (MICD) analysis-based on fully relativistic four-component Dirac-Coulomb calculations-further reveals the absence of a net di

SUBMITTER: Ding C 

PROVIDER: S-EPMC12371567 | biostudies-literature | 2025 Sep

REPOSITORIES: biostudies-literature