Structure-property relationships of coronene in external electric field

Abstract Coronene as the smallest molecular approximation of polycyclic aromatic hydrocarbon (PAH) has large π-conjugated orbital. In the present work, under the action the external electric fields (Eext, perpendicular to molecular plane), the geometric structure of Coronene from plane to “bowl” and “curly”. Interestingly, there is a redistribution of orbitals in Eext would give rise to significant effect on the NBO charge, which the main negative charge is gradually concentrated in the center-six-membered with the increasing Eext. The distinct charge transfer phenomenon brought about a remarkable nonlinear optical (NLO) property and changed the location of the main aromaticity. Surprisingly, the irregular phenomena of these properties would be happened in same Eext range: 5.00 × 10−2 to 6.00 × 10−2 au, which is respond to the structural change. We hope present work can provide a new strategy to design the high-performance electro-optical materials for large π-conjugated centrosymmetric system.