Volume 7, Issue 3
TDDFT Assessment of Excited State Intramolecular Proton Transfer in a Panel of Chromophore 2-Hydroxypyrene-1-Carbaldehyde

Hui Li, Hang Yin, Xiaochun Liu & Ying Shi

J. At. Mol. Sci., 7 (2016), pp. 115-124.

Published online: 2016-07

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  • 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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COPYRIGHT: © Global Science Press

  • Email address

shi ying@jlu.edu.cn (Ying Shi)

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@Article{JAMS-7-115, author = {Li , HuiYin , HangLiu , Xiaochun and Shi , Ying}, 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 = {

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.

}, issn = {2079-7346}, doi = {https://doi.org/10.4208/jams.022016.041016a}, url = {http://global-sci.org/intro/article_detail/jams/8140.html} }
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 -

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.

Hui Li, Hang Yin, Xiaochun Liu & Ying Shi. (2019). TDDFT Assessment of Excited State Intramolecular Proton Transfer in a Panel of Chromophore 2-Hydroxypyrene-1-Carbaldehyde. Journal of Atomic and Molecular Sciences. 7 (3). 115-124. doi:10.4208/jams.022016.041016a
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