![ESIPT of 1-[N-(2-Pyridyl) Aminomethylidene]-2(1H)-Naphtalenone: A TDDFT Study](https://global-sci.com/images/articles/74275.png?w=900&h=&fit=&c=2&assets_cache=20241112055048&bg=white)
Year: 2015
Author: Dapeng Yang, Rui Zheng, Yusheng Wang, Jian Lv
Journal of Atomic and Molecular Sciences, Vol. 6 (2015), Iss. 3 : pp. 215–224
Abstract
In the present work, the excited state intramolecular proton transfer (ESIPT) process between the Enol and Keto forms of the title compound has been investigated with the time-dependent density functional theory (TDDFT) method. The geometric structures, frontier molecular orbitals, electrostatic potential (ESP) maps as well as the absorption and fluorescence spectra of the two forms of the title compound have been investigated. The calculated absorption spectra of the Keto form are more in agreement with the experimental results. Moreover, the potential energy curves of the intramolecular proton transfer (IPT) within the title compound have been scanned in both ground state $S_0$ and the first excited state $S_1.$ We found that the intramolecular proton transfer from Enol form to Keto form in excited state is almost barrierless with an energy barrier 2.1 kJ/mol whereas intramolecular proton transfer between the two forms of the title compound in ground state is forbidden with energy barrier as high as 10.5 kJ/mol.
You do not have full access to this article.
Already a Subscriber? Sign in as an individual or via your institution
Journal Article Details
Publisher Name: Global Science Press
Language: English
DOI: https://doi.org/10.4208/jams.071615.081615a
Journal of Atomic and Molecular Sciences, Vol. 6 (2015), Iss. 3 : pp. 215–224
Published online: 2015-01
AMS Subject Headings: Global Science Press
Copyright: COPYRIGHT: © Global Science Press
Pages: 10
Keywords: Intramolecular hydrogen bonding ESIPT Frontier molecular orbitals Electronic spectra Potential energy curves.
Author Details
-
The influence of π-conjugation framework on intramolecular proton transfer and Stokes shift in 1,8-Dihydroxydibenzo[a,c]phenazine molecule: a DFT and TD-DFT study
Ma, Chi | Yang, Yonggang | Li, Chaozheng | Liu, YufangTheoretical Chemistry Accounts, Vol. 135 (2016), Iss. 9
https://doi.org/10.1007/s00214-016-1986-6 [Citations: 3] -
The influence of hydrogen bonds on NIAD-4 for use in the optical imaging of amyloid fibrils
Li, Donglin | Yang, Yonggang | Li, Chaozheng | Liu, YufangPhysical Chemistry Chemical Physics, Vol. 19 (2017), Iss. 24 P.15849
https://doi.org/10.1039/C7CP02268A [Citations: 7] -
Accurate theoretical study on the ground and first-excited states of Na2: potential energy curves, spectroscopic parameters, and vibrational energy levels
Zhang, Lu-Lu | Song, Yu-Zhi | Gao, Shou-Bao | Xu, Ji-Hua | Zhou, Yong | Meng, Qing-TianCanadian Journal of Physics, Vol. 94 (2016), Iss. 12 P.1259
https://doi.org/10.1139/cjp-2016-0438 [Citations: 6]