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Rationalization of the Color Properties of Fluorescein in the Solid State: A Combined Computational and Experimental Study

Arhangelskis, M; Eddleston, MD; Reid, DG; Day, GM; Bučar, DK; Morris, AJ; Jones, W; (2016) Rationalization of the Color Properties of Fluorescein in the Solid State: A Combined Computational and Experimental Study. Chemistry - A European Journal , 22 (29) pp. 10065-10073. 10.1002/chem.201601340. Green open access

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Abstract

Fluorescein is known to exist in three tautomeric forms defined as quinoid, zwitterionic, and lactoid. In the solid state, the quinoid and zwitterionic forms give rise to red and yellow materials, respectively. The lactoid form has not been crystallized pure, although its cocrystal and solvate forms exhibit colors ranging from yellow to green. An explanation for the observed colors of the crystals is found using a combination of UV/Vis spectroscopy and plane-wave DFT calculations. The role of cocrystal coformers in modifying crystal color is also established. Several new crystal structures are determined using a combination of X-ray and electron diffraction, solid-state NMR spectroscopy, and crystal structure prediction (CSP). The protocol presented herein may be used to predict color properties of materials prior to their synthesis.

Type: Article
Title: Rationalization of the Color Properties of Fluorescein in the Solid State: A Combined Computational and Experimental Study
Open access status: An open access version is available from UCL Discovery
DOI: 10.1002/chem.201601340
Publisher version: http://doi.org/10.1002/chem.201601340
Language: English
Additional information: Copyright © 2016 The Author(s). Published by Wiley-VCH Verlag GmbH & Co. KGaA. This is an open access article under the terms of the Creative Commons Attribution License, which permits use, distribution, and reproduction in any medium, provided the original work is properly cited.
Keywords: Density functional calculations; fluorescein; optical spectroscopy; surface analysis; tautomerism
UCL classification: UCL
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry
URI: https://discovery.ucl.ac.uk/id/eprint/1512892
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