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The excited-state properties of intramolecular hydrogen bonding in the compounds based on 2-(2-hydroxyphenyl)-1,3-benzoxazole (6 and its tautomers 6a and 6b) have been investigated using theoretical methods. According to the geometric optimization and IR spectra in the ground and excited states calculated by density functional theory (DFT) and time-dependent DFT (TD-DFT) methods respectively, the...
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