期刊
CHEMISTRY-A EUROPEAN JOURNAL
卷 22, 期 29, 页码 10065-10073出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/chem.201601340
关键词
density functional calculations; fluorescein; optical spectroscopy; surface analysis; tautomerism
资金
- EPSRC
- Interreg V 2 Mers Seas Zeeen cross-border cooperation program
- MRC
- University College London
- Winton Program for the Physics of Sustainability
- Royal Society
- Higher Education Funding Council for England
- Science and Technology Facilities Council
- MRC [MR/J007692/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [1127438] Funding Source: researchfish
- Medical Research Council [MR/J007692/1] Funding Source: researchfish
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.
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