Towards a new 2D boron chemistry: Aromaticity of C24H12 coronene vs B24H36 borocoronene

An electronic structure study of newly proposed 2D boron structures with the B3LYP/cc-pVDZ model chemistry is introduced as the one-to-one transformation between the polycyclic conjugated hydrocarbon coronene and the isoelectronic and isostructural unknown borocoronene: {C 24 H 12 } ↔ {B 24 H 36 }. Geometries, molecular electrostatic potentials (MEP), singlet-triplet vertical energy gaps and nucleus independent chemical shifts (NICS) are compared between coronene and the corresponding borocoronene structures K ib ( i = 1-6) – analogues of the six symmetry –unique Kekulé structures K j ( j = 1-6) in coronene. Complexation of these structures with Li + shows loss of planarity for the borocoronene structures with some negative values for NICS due to the contributions from the local magnetic shielding effect of Li⁺.