Département de chimie moléculaire

The emission properties of a series of substituted 1,3-diarylisobenzofurans have been studied. Most compds. exhibit very intense emission in the nanosecond timescale at room temp. as well as at 77 K. The room temp. emission is attributed to the deactivation of a twisted intramol. charge transfer excited state, based on its energy, shape and solvent dependence. The exptl. results are strongly supported by a theor. study on one representative compd. The DFT/TD-DFT calcns. demonstrate that the initial excited state relaxes toward a twisted structure.