{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,30]],"date-time":"2026-04-30T06:12:24Z","timestamp":1777529544971,"version":"3.51.4"},"reference-count":54,"publisher":"MDPI AG","issue":"1","license":[{"start":{"date-parts":[[2016,1,14]],"date-time":"2016-01-14T00:00:00Z","timestamp":1452729600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Materials"],"abstract":"<jats:p>A new white-light-emitting molecule (1) was synthesized and characterized by NMR spectroscopy, high resolution mass spectrometry, and single-crystal X-ray diffraction. Compound 1 crystallizes in the orthorhombic space group Pnma, with a = 12.6814(6), b = 7.0824(4), c = 17.4628(9) \u00c5, \u03b1 = 90\u00b0, \u03b2 = 90\u00b0, \u03b3 = 90\u00b0. In the crystal, molecules are linked by weak intermolecular C-H\u00b7\u00b7\u00b7O hydrogen bonds, forming an infinite chain along [100], generating a C(10) motif. Compound 1 possesses an intramolecular six-membered-ring hydrogen bond, from which excited-state intramolecular proton transfer (ESIPT) takes place from the phenolic proton to the carbonyl oxygen, resulting in a tautomer that is in equilibrium with the normal species, exhibiting a dual emission that covers almost all of the visible spectrum and consequently generates white light. It exhibits one irreversible one-electron oxidation and two irreversible one-electron reductions in dichloromethane at modest potentials. Furthermore, the geometric structures, frontier molecular orbitals (MOs), and the potential energy curves (PECs) 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 demonstrate that the forward and backward ESIPT may happen on a similar timescale, enabling the excited-state equilibrium to be established.<\/jats:p>","DOI":"10.3390\/ma9010048","type":"journal-article","created":{"date-parts":[[2016,1,15]],"date-time":"2016-01-15T09:26:33Z","timestamp":1452849993000},"page":"48","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":6,"title":["Synthesis, X-ray Structure, Optical, and Electrochemical Properties of a White-Light-Emitting Molecule"],"prefix":"10.3390","volume":"9","author":[{"given":"Jiun-Wei","family":"Hu","sequence":"first","affiliation":[{"name":"Department of Chemical Engineering, Feng Chia University, Taichung 40724, Taiwan"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Ying-Hsuan","family":"Wu","sequence":"additional","affiliation":[{"name":"Department of Chemical Engineering, Feng Chia University, Taichung 40724, Taiwan"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Hsing-Yang","family":"Tsai","sequence":"additional","affiliation":[{"name":"Department of Chemical Engineering, Feng Chia University, Taichung 40724, Taiwan"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2193-688X","authenticated-orcid":false,"given":"Kew-Yu","family":"Chen","sequence":"additional","affiliation":[{"name":"Department of Chemical Engineering, Feng Chia University, Taichung 40724, Taiwan"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2016,1,14]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"1361","DOI":"10.1016\/j.dyepig.2011.09.023","article-title":"Fluorescent coumarin derivatives with large stokes shift, dual emission and solid state luminescent properties: An experimental and theoretical study","volume":"92","author":"Xie","year":"2012","journal-title":"Dyes Pigment."},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"6166","DOI":"10.1021\/jo300943t","article-title":"Accessing the long-lived triplet excited states in bodipy-conjugated 2-(2-hydroxyphenyl) benzothiazole\/benzoxazoles and applications as organic triplet photosensitizers for photooxidations","volume":"77","author":"Yang","year":"2012","journal-title":"J. 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