Superelectrophilic monoanions [B12 (BO)11 ]- and [B12 (OBO)11 ]- , generated from stable dianions [B12 (BO)12 ]2- and [B12 (OBO)12 ]2- , show great potential for binding with noble gases (Ngs). The binding energies, quantum theory of atoms in molecules (QTAIM), natural population analysis (NPA), energy decomposition analysis (EDA), and electron localization function (ELF) were carried out to understand the B-Ng bond in [B12 (BO)11 Ng]- and [B12 (OBO)11 Ng]- . The calculated results reveal that heavier noble gases (Ar, Kr, and Xe) bind covalently with both [B12 (BO)11 ]- and [B12 (OBO)11 ]- with large binding energies, making them potentially feasible to be synthesized. Only [B12 (OBO)11 ]- could form a covalent bond with helium or neon but the small binding energy of [B12 (OBO)11 He]- may pose a challenge for its experimental detection.
Keywords: B12-cage; binding energy; covalent bond; noble gas; superelectrophilic.
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