Formation of Bonded Exciplex in the Excited States of Dicyanoanthracene-Pyridine System:Time Dependent Density Functional Theory Study

摘要

Strong quenching of fluorescence was recently observed in pyridine solutions of 9,10-dicyanoanthracenechromophore. It was hypothesized that quenching may be attributed to the formation of bound charge transfer complexes in the excited states of the molecules. In this work, using time-dependent density functional calculations, we investigate the possibility of formation of bonded exciplex states between DCA and pyridine molecules. On the basis of theoretical calculations, it is proposed that a partial electron transfer occurs in the lowest excited state of the dicyanoanthracene-pyridine system which leads to the formation of bonded exciplex species and to quenching of fluorescence from dicyanoanthracene.