Theoretical study of coumarin derivatives as chemosensors for fluoride anion

► The interactions between chemosensor and different anions are investigated. ► The unique selectivity for F− is ascribed to the deprotonating the amido. ► Intermolecular proton transfer causes the signaling of sensor for F−. ► The all derivatives are promising chromogenic sensors except for -N(CH3)2 substituted derivative.