On exo-cyclic aromaticity

Abstract

The domain of aromaticity spans a wide range of molecules, from polycyclic aromatic hydrocarbons, heterocycles to all-metal systems. Here, in silico we demonstrate the aromaticity in C₂B₂F₄, extending beyond the limit of conventional aromatic molecules. This molecule gains the magic number of six π-electrons through an unusual electronic contribution from exo-cyclic atoms. The stability of the molecule is established through density functional theory, ab initio calculations as well as molecular dynamics simulation.