A theoretical investigation about sensing mechanism of fluoride anion for (E)‐2‐(2‐(dimethylamino)ethyl)‐6‐(4‐hydroxystyryl)‐1H‐benzo[de]‐isoquinoline‐1,3 (2H)‐dione

Abstract

In the present work, we theoretical study the sensing mechanism of a new fluoride chemosensor (E)-2-(2-(dimethylamino)ethyl)-6-(4-hydroxystyryl)-1Hbenzo[de]-isoquinoline-1,3(2H)-dione (the abbreviation is NIM). Based on density functional theory and time-dependent density functional theory methods, the fluoride anion response mechanism has been confirmed via constructing potential energy curve. The exothermal deprotonation process along with the intermolecular hydrogen bond O-H···F reveals the uniqueness of detecting F − . After capturing hydrogen proton forming NIM-A anion configuration, a new absorption peak around 655 nm appears in dimethyl sulfoxide solvent. In addition, the emission of NIM can be quenched when adding F −