TY - JOUR
T1 - TDDFT Assessment of Excited State Intramolecular Proton Transfer in a Panel of Chromophore 2-Hydroxypyrene-1-Carbaldehyde
AU - Li , Hui
AU - Yin , Hang
AU - Liu , Xiaochun
AU - Shi , Ying
JO - Journal of Atomic and Molecular Sciences
VL - 3
SP - 115
EP - 124
PY - 2016
DA - 2016/07
SN - 7
DO - http://doi.org/10.4208/jams.022016.041016a
UR - https://global-sci.org/intro/article_detail/jams/8140.html
KW - Time dependent density functional theory, excited state intramolecular proton transfer, hydrogen bonding.
AB - <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>