A flat carborane with multiple aromaticity beyond Wade–Mingos’ rules

Wei Lu, Dinh Cao Huan Do and Rei Kinjo ()
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Wei Lu: School of Physical and Mathematical Sciences, Nanyang Technological University
Dinh Cao Huan Do: School of Physical and Mathematical Sciences, Nanyang Technological University
Rei Kinjo: School of Physical and Mathematical Sciences, Nanyang Technological University

Nature Communications, 2020, vol. 11, issue 1, 1-7

Abstract: Abstract It is widely known that the skeletal structure of clusters reflects the number of skeletal bonding electron pairs involved, which is called the polyhedral skeletal electron pair theory (PSEPT) or Wade and Mingos rules. While recent computational studies propose that the increase of skeletal electrons of polyhedral clusters leads to the flat structure beyond the PSEPT, little experimental evidence has been demonstrated. Herein, we report the synthesis of a C2B4R4 carborane 2 featuring a flat ribbon-like structure. The C2B4 core of 2 bearing 16 skeletal electrons in the singlet-ground state defies both the [4n + 2] Hückel’s rule and Baird’s rule. Nevertheless, the delocalization of those electrons simultaneously induces two independent π- and two independent σ-aromatic ring currents, rendering quadruple aromaticity.

Date: 2020
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DOI: 10.1038/s41467-020-17166-9

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