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International Journal of Photoenergy
Volume 2014, Article ID 124753, 9 pages
Research Article

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

Department of Chemical Engineering, Feng Chia University, 40724 Taichung, Taiwan

Received 21 December 2013; Accepted 30 January 2014; Published 26 May 2014

Academic Editor: David Lee Phillips

Copyright © 2014 Sin-Kai Fang et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.


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.