Theoretical Analysis of Fluorescence Behaviors of the Excited State Proton Transfer in Anthracene-Urea Derivative

Abstract

We investigated the hydrogen bonding interaction between the anion and nitrogen atom of the urea derivative nPUA (n = 1, 2, 9, where n is the substituted position of the parent anthracene) to examine a proton transfer reaction in the complex in the excited state, which is known as excited-state intermolecular proton transfer (ESPT). We revealed the details of the hydrogen bonding interaction between an anthracene-urea derivative and an acetate anion in the excited state by taking advantage of TD-DFT calculation.