TD-DFT study on fluoride-sensing mechanism of 2-(2′-phenylureaphenyl)benzoxazole: the way to inhibit the ESIPT process†
Abstract
The fluoride-sensing mechanism of the sensor 2-(2′-phenylurea-phenyl)benzoxazole (PUBO) has been investigated by means of the TD-DFT method. The present theoretical study indicates that there is an excited-state intramolecular