Work

Computational Study of the Structure of a Sepiolite/Thioindigo Mayan Pigment

Year: 2012

Type: article

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.

Source: Bioinorganic Chemistry and Applications

DOI: 10.1155/2012/672562

Authors: Manuel Alvarado, Russell C. Chianelli, Roy M. Arrowood

Institution: The University of Texas at El Paso

Language: English

Topic: Cultural Heritage Materials Analysis

Subfield: Archeology (arts and humanities)

Field: Arts and Humanities

Domain: Social Sciences

Open Access status: gold

Estimated APC paid: $1,630

OpenAlex ID: W2116524756