Computational Study of the Structure of a Sepiolite/Thioindigo Mayan Pigment. (1st November 2012)

• Record Type: Journal Article
• Authors: Alvarado, Manuel; Chianelli, Russell C.; Arrowood, Roy M.
• Other Names: Butler Ian Academic Editor.
• Is Part Of: Bioinorganic chemistry and applications. Volume 2012(2012)
• Publication Date: 2012-11-01
• Subjects: Bioinorganic chemistry -- Periodicals; Bioinorganic chemistry; Biochemistry; Inorganic Chemistry; Chemistry, Bioinorganic; Periodicals; 572.51
• DOI: 10.1155/2012/672562
• Languages: English
• ISSNs: 1565-3633

Abstract

Abstract : 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 Al 3 + cation with an additional nearby tetrahedrally coordinated Al 3 + 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.