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TDDFT Assessment of Excited State Intramolecular Proton Transfer in a Panel of Chromophore 2-Hydroxypyrene-1-Carbaldehyde

TDDFT Assessment of Excited State Intramolecular Proton Transfer in a Panel of Chromophore 2-Hydroxypyrene-1-Carbaldehyde
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Year:    2016

Author:    Hui Li, Hang Yin, Xiaochun Liu, Ying Shi

Journal of Atomic and Molecular Sciences, Vol. 7 (2016), Iss. 3 : pp. 115–124

Abstract

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.

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Journal Article Details

Publisher Name:    Global Science Press

Language:    English

DOI:    https://doi.org/10.4208/jams.022016.041016a

Journal of Atomic and Molecular Sciences, Vol. 7 (2016), Iss. 3 : pp. 115–124

Published online:    2016-01

AMS Subject Headings:    Global Science Press

Copyright:    COPYRIGHT: © Global Science Press

Pages:    10

Keywords:    Time dependent density functional theory excited state intramolecular proton transfer hydrogen bonding.

Author Details

Hui Li

Hang Yin

Xiaochun Liu

Ying Shi

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