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

• Published in: International Journal of Photoenergy Vol. 2014; no. 2014; pp. 37 - 45-004
• Main Authors: Chen, Kew-Yu, Hu, Jiun-Wei, Tsai, Hsing-Yang, Fang, Sin-Kai
• Format: Journal Article
• Language: English
• Published: Cairo, Egypt Hindawi Limiteds 01.01.2014; Hindawi Publishing Corporation; John Wiley & Sons, Inc; Hindawi Limited
• Subjects: Chromatography; Crystals; Density functionals; Diffraction; Electrodes; Equilibrium; Excitation; Excitation spectra; Grounds; Mathematical analysis; Molecular structure; Optical properties; Optics; Organic light emitting diodes; Structure; Tautomers; Voltammetry; White light; X-rays
• ISSN: 1110-662X; 1687-529X
• DOI: 10.1155/2014/124753

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.