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TDDFT assessment of excited state intramolecular proton transfer in a panel of chromophore 2-hydroxypyrene-1-carbaldehyde
The Journal of Atomic and Molecular Sciences
Time dependent density functional theory method at the def-TZVP/B3LYP level was employed to investigate excited state intramolecular proton transfer (ESIPT) properties of 2-hydroxypyrene-1-carbaldehyde (HC). Our calculated results of the primary bond lengths and infrared vibrational spectroscopic information show that, upon photoexcitation, the intramolecular hydrogen bond is significantly strengthened in S 1 state, which facilitates the proton transfer process effectively. Furthermore, thedoi:10.4208/jams.022016.041016a fatcat:cwfmsfsobndrrnu65ohekonxym