@Article{JAMS-7-3,
author = {Li, Hui and Yin, Hang and Xiaochun, Liu and Ying, Shi},
title = {TDDFT Assessment of Excited State Intramolecular Proton Transfer in a Panel of Chromophore 2-Hydroxypyrene-1-Carbaldehyde},
journal = {Journal of Atomic and Molecular Sciences},
year = {2016},
volume = {7},
number = {3},
pages = {115--124},
abstract = {<p style="text-align: justify;">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, the electron
density distributions of frontier molecular orbitals were demonstrated to be a positive
factor for the ESIPT. By the monitor of the characteristic peaks stretching vibration
of O-H group in the IR spectra, we have further confirmed the occurrence of ESIPT.
The constructed potential energy surface of the $S_1$ state has also been used to explain
the proton transfer process and evaluate the radiationless pathway, indicating that the
ESIPT process occurs most easily in HC molecule.</p>},
issn = {2079-7346},
doi = {https://doi.org/10.4208/jams.022016.041016a},
url = {https://global-sci.com/article/74241/tddft-assessment-of-excited-state-intramolecular-proton-transfer-in-a-panel-of-chromophore-2-hydroxypyrene-1-carbaldehyde}
}