首页|Exploring the ESIPT process and fluorescence properties of 2-(2 '-Hydroxyaryl)benzazole derivatives by expanding the pi-conjugation framework
Exploring the ESIPT process and fluorescence properties of 2-(2 '-Hydroxyaryl)benzazole derivatives by expanding the pi-conjugation framework
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NSTL
Elsevier
Herein, we used the time-dependent density functional theory to investigate the ESIPT process and fluorescence properties of 2-(2 '-Hydroxyaryl)benzazole (HBO) derivatives (1-3 compounds) by expanding the pi-conjugation framework. Calculated parameters show that the intramolecular hydrogen bond (Intra-HB) is enhanced in the excited state with the expansion of the pi-conjugation framework. Potential energy curves results also well prove that the weakened intra-HB is difficult to undergo the ESIPT process, which in turn controls the single-and dual-fluorescence emission. Exploring frontier molecular orbital, we clarify the intramolecular charge transfer is an important factor affecting the intra-HB strength.
ESIPTpi-conjugation frameworkIntra-HBIntramolecular charge transferPotential energy curvesINTRAMOLECULAR PROTON-TRANSFEREXCITED-STATETRANSFER MECHANISMPHOTOPHYSICSCONTINUUMSINGLEMODELBOND
NSTL
Elsevier
