A White-Light-Emitting Small Molecule: Synthesis, Crystal Structure, and Optical Properties

A White-Light-Emitting Small Molecule: Synthesis, Crystal Structure, and Optical Properties

A white-light-emitting small molecule (1) was synthesized and characterized by single-crystal X-ray diffraction. Compound 1 undergoes an excited-state intramolecular proton transfer (ESIPT) reaction, resulting in a tautomer that is in equilibrium with the normal species and exhibiting a dual emissio...

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Main Authors: Sin-Kai Fang, Hsing-Yang Tsai, Jiun-Wei Hu, Kew-Yu Chen
Format: Article
Language:English
Published: Hindawi Limited 2014-01-01
Series:International Journal of Photoenergy
Online Access:http://dx.doi.org/10.1155/2014/124753
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spelling doaj-fcb2889cb3d8488c9787a57b23c910ad2020-11-24T23:56:11ZengHindawi LimitedInternational Journal of Photoenergy1110-662X1687-529X2014-01-01201410.1155/2014/124753124753A White-Light-Emitting Small Molecule: Synthesis, Crystal Structure, and Optical PropertiesSin-Kai Fang0Hsing-Yang Tsai1Jiun-Wei Hu2Kew-Yu Chen3Department of Chemical Engineering, Feng Chia University, 40724 Taichung, TaiwanDepartment of Chemical Engineering, Feng Chia University, 40724 Taichung, TaiwanDepartment of Chemical Engineering, Feng Chia University, 40724 Taichung, TaiwanDepartment of Chemical Engineering, Feng Chia University, 40724 Taichung, TaiwanA white-light-emitting small molecule (1) was synthesized and characterized by single-crystal X-ray diffraction. Compound 1 undergoes an excited-state intramolecular proton transfer (ESIPT) reaction, resulting in a tautomer that is in equilibrium with the normal species and exhibiting a dual emission that covers almost all of the visible spectrum, and consequently generates white light. Furthermore, the geometric structures, the frontier molecular orbitals (MOs), and the potential energy curves for 1 in the ground and the first singlet excited state were fully rationalized by density functional theory (DFT) and time-dependent DFT calculations. The results show that the forward ESIPT and backward ESIPT may happen on the same timescale, enabling the excited-state equilibrium to be established.http://dx.doi.org/10.1155/2014/124753
collection DOAJ
language English
format Article
sources DOAJ
author Sin-Kai Fang
Hsing-Yang Tsai
Jiun-Wei Hu
Kew-Yu Chen
spellingShingle Sin-Kai Fang
Hsing-Yang Tsai
Jiun-Wei Hu
Kew-Yu Chen
A White-Light-Emitting Small Molecule: Synthesis, Crystal Structure, and Optical Properties
International Journal of Photoenergy
author_facet Sin-Kai Fang
Hsing-Yang Tsai
Jiun-Wei Hu
Kew-Yu Chen
author_sort Sin-Kai Fang
title A White-Light-Emitting Small Molecule: Synthesis, Crystal Structure, and Optical Properties
title_short A White-Light-Emitting Small Molecule: Synthesis, Crystal Structure, and Optical Properties
title_full A White-Light-Emitting Small Molecule: Synthesis, Crystal Structure, and Optical Properties
title_fullStr A White-Light-Emitting Small Molecule: Synthesis, Crystal Structure, and Optical Properties
title_full_unstemmed A White-Light-Emitting Small Molecule: Synthesis, Crystal Structure, and Optical Properties
title_sort white-light-emitting small molecule: synthesis, crystal structure, and optical properties
publisher Hindawi Limited
series International Journal of Photoenergy
issn 1110-662X
1687-529X
publishDate 2014-01-01
description A white-light-emitting small molecule (1) was synthesized and characterized by single-crystal X-ray diffraction. Compound 1 undergoes an excited-state intramolecular proton transfer (ESIPT) reaction, resulting in a tautomer that is in equilibrium with the normal species and exhibiting a dual emission that covers almost all of the visible spectrum, and consequently generates white light. Furthermore, the geometric structures, the frontier molecular orbitals (MOs), and the potential energy curves for 1 in the ground and the first singlet excited state were fully rationalized by density functional theory (DFT) and time-dependent DFT calculations. The results show that the forward ESIPT and backward ESIPT may happen on the same timescale, enabling the excited-state equilibrium to be established.
url http://dx.doi.org/10.1155/2014/124753
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