期刊
BIOINORGANIC CHEMISTRY AND APPLICATIONS
卷 2012, 期 -, 页码 -出版社
HINDAWI LTD
DOI: 10.1155/2012/672562
关键词
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The interaction of thioindigo and the phyllosilicate clay sepiolite is investigated using density functional theory (DFT) and molecular orbital theory ( MO). The best fit to experimental UV/Vis spectra occurs when a single thioindigo molecule attaches via Van der Waals forces to a tetrahedrally coordinated Al3+ cation with an additional nearby tetrahedrally coordinated Al3+ also present. The thioindigo molecule distorts from its planar structure, a behavior consistent with a color change. Due to the weak interaction between thioindigo and sepiolite we conclude that the thioindigo molecule must be trapped in a channel, an observation consistent with previous experimental studies. Future computational studies will look at the interaction of indigo with sepiolite.
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