Abstract
The ESIPT processes and photophysical properties of 2-(2′-hydroxyphenol)thiazole-4-carbaldehyde (1-H) derivatives in the ground (S0) and first excited (S1) states were explored by density functional theory (DFT) and time-dependent density functional theory (TD-DFT) methods. The electron-donating group (-CH3, -OH) in 1-H makes ESIPT more prone, whereas the electron-withdrawing group (-COOH, -CF3) makes ESIPT slower. Changes in the absorption and fluorescence emission spectra of 1-R before and after recognition of Al3+ were also analyzed. For 1-R-Al3+, compared to the fluorescence emission peak and intensity of 1-H-Al3+, electron-donating or electron-withdrawing substituents redshift or blueshift the fluorescence emission peaks, and weaken or enhance the fluorescence intensities.
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